data_16660 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16660 _Entry.Title ; SOLUTION CONFORMATION OF SUBSTANCE P IN WATER COMPLEXED WITH NK1R ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-31 _Entry.Accession_date 2009-12-31 _Entry.Last_release_date 2011-03-17 _Entry.Original_release_date 2011-03-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'This is 5 conformer ensemble structure of Substance P-NK1 complex as obtained running Autodock where the ligand SP was generated from XPLOR-NIH' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anindita Gayen . . . 16660 2 Chaitali Mukhopadhyay . . . 16660 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16660 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, University of Calcutta' . 16660 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NK1 . 16660 NMR . 16660 'Substance P' . 16660 water . 16660 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16660 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 16660 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-03-17 2009-12-31 original author . 16660 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20115 'Substance P 40 structures in water pH 5.5 298 K' 16660 BMRB 20116 'Substance P in DMPC:CHAPS q=0.25 bicelles' 16660 BMRB 20117 'Substance P in isotropic q=0.25 DMPC/CHAPS/GM1 bicelles' 16660 PDB 2KS9 'BMRB Entry Tracking System' 16660 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16660 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20937248 _Citation.Full_citation . _Citation.Title 'NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1808 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 127 _Citation.Page_last 139 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anindita Gayen . . . 16660 1 2 'Sudipto Kishore' Goswami . . . 16660 1 3 Chaitali Mukhopadhyay . . . 16660 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NK1 16660 1 NMR 16660 1 'Substance P' 16660 1 Water 16660 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16660 _Assembly.ID 1 _Assembly.Name 'Substance P-NK1 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Substance_P 1 $Substance_P A . yes native no no . . . 16660 1 2 NK1R 2 $NK1R B . yes native no no . . . 16660 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Substance_P _Entity.Sf_category entity _Entity.Sf_framecode Substance_P _Entity.Entry_ID 16660 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Substance_P _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RPKPQQFFGLM _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID neuromodulator 16660 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 16660 1 2 . PRO . 16660 1 3 . LYS . 16660 1 4 . PRO . 16660 1 5 . GLN . 16660 1 6 . GLN . 16660 1 7 . PHE . 16660 1 8 . PHE . 16660 1 9 . GLY . 16660 1 10 . LEU . 16660 1 11 . MET . 16660 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 16660 1 . PRO 2 2 16660 1 . LYS 3 3 16660 1 . PRO 4 4 16660 1 . GLN 5 5 16660 1 . GLN 6 6 16660 1 . PHE 7 7 16660 1 . PHE 8 8 16660 1 . GLY 9 9 16660 1 . LEU 10 10 16660 1 . MET 11 11 16660 1 stop_ save_ save_NK1R _Entity.Sf_category entity _Entity.Sf_framecode NK1R _Entity.Entry_ID 16660 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NK1R _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDNVLPVDSDLSPNISTNTS EPNQFVQPAWQIVLWAAAYT VIVVTSVVGNVVVMWIILAH KRMRTVTNYFLVNLAFAEAS MAAFNTVVNFTYAVHNEWYY GLFYCKFHNFFPIAAVFASI YSMTAVAFDRYMAIIHPLQP RLSATATKVVICVIWVLALL LAFPQGYYSTTETMPSRVVC MIEWPEHPNKIYEKVYHICV TVLIYFLPLLVIGYAYTVVG ITLWASEIPGDSSDRYHEQV SAKRKVVKMMIVVVCTFAIC WLPFHIFFLLPYINPDLYLK KFIQQVYLAIMWLAMSSTMY NPIIYCCLNDRFRLGFKHAF RCCPFISAGDYEGLEMKSTR YLQTQGSVYKVSRLETTIST VVGARPKPQQFFGLM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 375 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 43012.852 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KS9 . "Solution Conformation Of Substance P In Water Complexed With Nk1r" . . . . . 97.07 364 100.00 100.00 0.00e+00 . . . . 16660 2 2 no PDB 2KSA . "Substance P In DmpcCHAPS ISOTROPIC Q0.25 BICELLES AS A LIGAND FOR Nk1r" . . . . . 97.07 364 100.00 100.00 0.00e+00 . . . . 16660 2 3 no PDB 2KSB . "Substance P In Isotropic Q0.25 DmpcCHAPSGM1 BICELLES AS A LIGAND For Nk1r" . . . . . 97.07 364 100.00 100.00 0.00e+00 . . . . 16660 2 4 no DBJ BAE53724 . "NK-1 receptor [Macaca mulatta]" . . . . . 98.67 407 98.11 98.65 0.00e+00 . . . . 16660 2 5 no DBJ BAF82454 . "unnamed protein product [Homo sapiens]" . . . . . 98.67 407 98.38 98.92 0.00e+00 . . . . 16660 2 6 no EMBL CAA46292 . "substance P receptor [Homo sapiens]" . . . . . 98.67 407 98.38 98.92 0.00e+00 . . . . 16660 2 7 no EMBL CAI58656 . "tachykinin receptor 1 [Canis lupus familiaris]" . . . . . 97.87 407 97.82 98.91 0.00e+00 . . . . 16660 2 8 no GB AAA17891 . "substance P, NK-1 receptor, partial [Mus musculus]" . . . . . 60.53 228 96.92 97.80 2.20e-156 . . . . 16660 2 9 no GB AAA17892 . "substance P, NK-1 receptor, partial [Mus musculus]" . . . . . 60.53 228 96.92 97.80 2.20e-156 . . . . 16660 2 10 no GB AAA36641 . "substance P receptor (long form) [Homo sapiens]" . . . . . 98.67 407 98.38 98.92 0.00e+00 . . . . 16660 2 11 no GB AAA36644 . "substance P receptor (short form) [Homo sapiens]" . . . . . 82.93 311 100.00 100.00 0.00e+00 . . . . 16660 2 12 no GB AAA59933 . "NK-1 receptor [Homo sapiens]" . . . . . 98.67 407 98.38 98.92 0.00e+00 . . . . 16660 2 13 no REF NP_001012637 . "substance-P receptor [Canis lupus familiaris]" . . . . . 97.87 407 97.82 98.91 0.00e+00 . . . . 16660 2 14 no REF NP_001032950 . "substance-P receptor [Macaca mulatta]" . . . . . 98.67 407 98.11 98.65 0.00e+00 . . . . 16660 2 15 no REF NP_001049 . "substance-P receptor isoform long [Homo sapiens]" . . . . . 98.67 407 98.38 98.92 0.00e+00 . . . . 16660 2 16 no REF NP_001166333 . "substance-P receptor isoform short [Cavia porcellus]" . . . . . 82.93 311 98.71 99.04 0.00e+00 . . . . 16660 2 17 no REF NP_056542 . "substance-P receptor isoform short [Homo sapiens]" . . . . . 82.93 311 100.00 100.00 0.00e+00 . . . . 16660 2 18 no SP P25103 . "RecName: Full=Substance-P receptor; Short=SPR; AltName: Full=NK-1 receptor; Short=NK-1R; AltName: Full=Tachykinin receptor 1 [H" . . . . . 98.67 407 98.38 98.92 0.00e+00 . . . . 16660 2 19 no SP Q5DUB3 . "RecName: Full=Substance-P receptor; Short=SPR; AltName: Full=NK-1 receptor; Short=NK-1R; AltName: Full=Tachykinin receptor 1 [C" . . . . . 97.87 407 97.82 98.91 0.00e+00 . . . . 16660 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Substance P is a Neuromodulator' 16660 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16660 2 2 . ASP . 16660 2 3 . ASN . 16660 2 4 . VAL . 16660 2 5 . LEU . 16660 2 6 . PRO . 16660 2 7 . VAL . 16660 2 8 . ASP . 16660 2 9 . SER . 16660 2 10 . ASP . 16660 2 11 . LEU . 16660 2 12 . SER . 16660 2 13 . PRO . 16660 2 14 . ASN . 16660 2 15 . ILE . 16660 2 16 . SER . 16660 2 17 . THR . 16660 2 18 . ASN . 16660 2 19 . THR . 16660 2 20 . SER . 16660 2 21 . GLU . 16660 2 22 . PRO . 16660 2 23 . ASN . 16660 2 24 . GLN . 16660 2 25 . PHE . 16660 2 26 . VAL . 16660 2 27 . GLN . 16660 2 28 . PRO . 16660 2 29 . ALA . 16660 2 30 . TRP . 16660 2 31 . GLN . 16660 2 32 . ILE . 16660 2 33 . VAL . 16660 2 34 . LEU . 16660 2 35 . TRP . 16660 2 36 . ALA . 16660 2 37 . ALA . 16660 2 38 . ALA . 16660 2 39 . TYR . 16660 2 40 . THR . 16660 2 41 . VAL . 16660 2 42 . ILE . 16660 2 43 . VAL . 16660 2 44 . VAL . 16660 2 45 . THR . 16660 2 46 . SER . 16660 2 47 . VAL . 16660 2 48 . VAL . 16660 2 49 . GLY . 16660 2 50 . ASN . 16660 2 51 . VAL . 16660 2 52 . VAL . 16660 2 53 . VAL . 16660 2 54 . MET . 16660 2 55 . TRP . 16660 2 56 . ILE . 16660 2 57 . ILE . 16660 2 58 . LEU . 16660 2 59 . ALA . 16660 2 60 . HIS . 16660 2 61 . LYS . 16660 2 62 . ARG . 16660 2 63 . MET . 16660 2 64 . ARG . 16660 2 65 . THR . 16660 2 66 . VAL . 16660 2 67 . THR . 16660 2 68 . ASN . 16660 2 69 . TYR . 16660 2 70 . PHE . 16660 2 71 . LEU . 16660 2 72 . VAL . 16660 2 73 . ASN . 16660 2 74 . LEU . 16660 2 75 . ALA . 16660 2 76 . PHE . 16660 2 77 . ALA . 16660 2 78 . GLU . 16660 2 79 . ALA . 16660 2 80 . SER . 16660 2 81 . MET . 16660 2 82 . ALA . 16660 2 83 . ALA . 16660 2 84 . PHE . 16660 2 85 . ASN . 16660 2 86 . THR . 16660 2 87 . VAL . 16660 2 88 . VAL . 16660 2 89 . ASN . 16660 2 90 . PHE . 16660 2 91 . THR . 16660 2 92 . TYR . 16660 2 93 . ALA . 16660 2 94 . VAL . 16660 2 95 . HIS . 16660 2 96 . ASN . 16660 2 97 . GLU . 16660 2 98 . TRP . 16660 2 99 . TYR . 16660 2 100 . TYR . 16660 2 101 . GLY . 16660 2 102 . LEU . 16660 2 103 . PHE . 16660 2 104 . TYR . 16660 2 105 . CYS . 16660 2 106 . LYS . 16660 2 107 . PHE . 16660 2 108 . HIS . 16660 2 109 . ASN . 16660 2 110 . PHE . 16660 2 111 . PHE . 16660 2 112 . PRO . 16660 2 113 . ILE . 16660 2 114 . ALA . 16660 2 115 . ALA . 16660 2 116 . VAL . 16660 2 117 . PHE . 16660 2 118 . ALA . 16660 2 119 . SER . 16660 2 120 . ILE . 16660 2 121 . TYR . 16660 2 122 . SER . 16660 2 123 . MET . 16660 2 124 . THR . 16660 2 125 . ALA . 16660 2 126 . VAL . 16660 2 127 . ALA . 16660 2 128 . PHE . 16660 2 129 . ASP . 16660 2 130 . ARG . 16660 2 131 . TYR . 16660 2 132 . MET . 16660 2 133 . ALA . 16660 2 134 . ILE . 16660 2 135 . ILE . 16660 2 136 . HIS . 16660 2 137 . PRO . 16660 2 138 . LEU . 16660 2 139 . GLN . 16660 2 140 . PRO . 16660 2 141 . ARG . 16660 2 142 . LEU . 16660 2 143 . SER . 16660 2 144 . ALA . 16660 2 145 . THR . 16660 2 146 . ALA . 16660 2 147 . THR . 16660 2 148 . LYS . 16660 2 149 . VAL . 16660 2 150 . VAL . 16660 2 151 . ILE . 16660 2 152 . CYS . 16660 2 153 . VAL . 16660 2 154 . ILE . 16660 2 155 . TRP . 16660 2 156 . VAL . 16660 2 157 . LEU . 16660 2 158 . ALA . 16660 2 159 . LEU . 16660 2 160 . LEU . 16660 2 161 . LEU . 16660 2 162 . ALA . 16660 2 163 . PHE . 16660 2 164 . PRO . 16660 2 165 . GLN . 16660 2 166 . GLY . 16660 2 167 . TYR . 16660 2 168 . TYR . 16660 2 169 . SER . 16660 2 170 . THR . 16660 2 171 . THR . 16660 2 172 . GLU . 16660 2 173 . THR . 16660 2 174 . MET . 16660 2 175 . PRO . 16660 2 176 . SER . 16660 2 177 . ARG . 16660 2 178 . VAL . 16660 2 179 . VAL . 16660 2 180 . CYS . 16660 2 181 . MET . 16660 2 182 . ILE . 16660 2 183 . GLU . 16660 2 184 . TRP . 16660 2 185 . PRO . 16660 2 186 . GLU . 16660 2 187 . HIS . 16660 2 188 . PRO . 16660 2 189 . ASN . 16660 2 190 . LYS . 16660 2 191 . ILE . 16660 2 192 . TYR . 16660 2 193 . GLU . 16660 2 194 . LYS . 16660 2 195 . VAL . 16660 2 196 . TYR . 16660 2 197 . HIS . 16660 2 198 . ILE . 16660 2 199 . CYS . 16660 2 200 . VAL . 16660 2 201 . THR . 16660 2 202 . VAL . 16660 2 203 . LEU . 16660 2 204 . ILE . 16660 2 205 . TYR . 16660 2 206 . PHE . 16660 2 207 . LEU . 16660 2 208 . PRO . 16660 2 209 . LEU . 16660 2 210 . LEU . 16660 2 211 . VAL . 16660 2 212 . ILE . 16660 2 213 . GLY . 16660 2 214 . TYR . 16660 2 215 . ALA . 16660 2 216 . TYR . 16660 2 217 . THR . 16660 2 218 . VAL . 16660 2 219 . VAL . 16660 2 220 . GLY . 16660 2 221 . ILE . 16660 2 222 . THR . 16660 2 223 . LEU . 16660 2 224 . TRP . 16660 2 225 . ALA . 16660 2 226 . SER . 16660 2 227 . GLU . 16660 2 228 . ILE . 16660 2 229 . PRO . 16660 2 230 . GLY . 16660 2 231 . ASP . 16660 2 232 . SER . 16660 2 233 . SER . 16660 2 234 . ASP . 16660 2 235 . ARG . 16660 2 236 . TYR . 16660 2 237 . HIS . 16660 2 238 . GLU . 16660 2 239 . GLN . 16660 2 240 . VAL . 16660 2 241 . SER . 16660 2 242 . ALA . 16660 2 243 . LYS . 16660 2 244 . ARG . 16660 2 245 . LYS . 16660 2 246 . VAL . 16660 2 247 . VAL . 16660 2 248 . LYS . 16660 2 249 . MET . 16660 2 250 . MET . 16660 2 251 . ILE . 16660 2 252 . VAL . 16660 2 253 . VAL . 16660 2 254 . VAL . 16660 2 255 . CYS . 16660 2 256 . THR . 16660 2 257 . PHE . 16660 2 258 . ALA . 16660 2 259 . ILE . 16660 2 260 . CYS . 16660 2 261 . TRP . 16660 2 262 . LEU . 16660 2 263 . PRO . 16660 2 264 . PHE . 16660 2 265 . HIS . 16660 2 266 . ILE . 16660 2 267 . PHE . 16660 2 268 . PHE . 16660 2 269 . LEU . 16660 2 270 . LEU . 16660 2 271 . PRO . 16660 2 272 . TYR . 16660 2 273 . ILE . 16660 2 274 . ASN . 16660 2 275 . PRO . 16660 2 276 . ASP . 16660 2 277 . LEU . 16660 2 278 . TYR . 16660 2 279 . LEU . 16660 2 280 . LYS . 16660 2 281 . LYS . 16660 2 282 . PHE . 16660 2 283 . ILE . 16660 2 284 . GLN . 16660 2 285 . GLN . 16660 2 286 . VAL . 16660 2 287 . TYR . 16660 2 288 . LEU . 16660 2 289 . ALA . 16660 2 290 . ILE . 16660 2 291 . MET . 16660 2 292 . TRP . 16660 2 293 . LEU . 16660 2 294 . ALA . 16660 2 295 . MET . 16660 2 296 . SER . 16660 2 297 . SER . 16660 2 298 . THR . 16660 2 299 . MET . 16660 2 300 . TYR . 16660 2 301 . ASN . 16660 2 302 . PRO . 16660 2 303 . ILE . 16660 2 304 . ILE . 16660 2 305 . TYR . 16660 2 306 . CYS . 16660 2 307 . CYS . 16660 2 308 . LEU . 16660 2 309 . ASN . 16660 2 310 . ASP . 16660 2 311 . ARG . 16660 2 312 . PHE . 16660 2 313 . ARG . 16660 2 314 . LEU . 16660 2 315 . GLY . 16660 2 316 . PHE . 16660 2 317 . LYS . 16660 2 318 . HIS . 16660 2 319 . ALA . 16660 2 320 . PHE . 16660 2 321 . ARG . 16660 2 322 . CYS . 16660 2 323 . CYS . 16660 2 324 . PRO . 16660 2 325 . PHE . 16660 2 326 . ILE . 16660 2 327 . SER . 16660 2 328 . ALA . 16660 2 329 . GLY . 16660 2 330 . ASP . 16660 2 331 . TYR . 16660 2 332 . GLU . 16660 2 333 . GLY . 16660 2 334 . LEU . 16660 2 335 . GLU . 16660 2 336 . MET . 16660 2 337 . LYS . 16660 2 338 . SER . 16660 2 339 . THR . 16660 2 340 . ARG . 16660 2 341 . TYR . 16660 2 342 . LEU . 16660 2 343 . GLN . 16660 2 344 . THR . 16660 2 345 . GLN . 16660 2 346 . GLY . 16660 2 347 . SER . 16660 2 348 . VAL . 16660 2 349 . TYR . 16660 2 350 . LYS . 16660 2 351 . VAL . 16660 2 352 . SER . 16660 2 353 . ARG . 16660 2 354 . LEU . 16660 2 355 . GLU . 16660 2 356 . THR . 16660 2 357 . THR . 16660 2 358 . ILE . 16660 2 359 . SER . 16660 2 360 . THR . 16660 2 361 . VAL . 16660 2 362 . VAL . 16660 2 363 . GLY . 16660 2 364 . ALA . 16660 2 365 . ARG . 16660 2 366 . PRO . 16660 2 367 . LYS . 16660 2 368 . PRO . 16660 2 369 . GLN . 16660 2 370 . GLN . 16660 2 371 . PHE . 16660 2 372 . PHE . 16660 2 373 . GLY . 16660 2 374 . LEU . 16660 2 375 . MET . 16660 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16660 2 . ASP 2 2 16660 2 . ASN 3 3 16660 2 . VAL 4 4 16660 2 . LEU 5 5 16660 2 . PRO 6 6 16660 2 . VAL 7 7 16660 2 . ASP 8 8 16660 2 . SER 9 9 16660 2 . ASP 10 10 16660 2 . LEU 11 11 16660 2 . SER 12 12 16660 2 . PRO 13 13 16660 2 . ASN 14 14 16660 2 . ILE 15 15 16660 2 . SER 16 16 16660 2 . THR 17 17 16660 2 . ASN 18 18 16660 2 . THR 19 19 16660 2 . SER 20 20 16660 2 . GLU 21 21 16660 2 . PRO 22 22 16660 2 . ASN 23 23 16660 2 . GLN 24 24 16660 2 . PHE 25 25 16660 2 . VAL 26 26 16660 2 . GLN 27 27 16660 2 . PRO 28 28 16660 2 . ALA 29 29 16660 2 . TRP 30 30 16660 2 . GLN 31 31 16660 2 . ILE 32 32 16660 2 . VAL 33 33 16660 2 . LEU 34 34 16660 2 . TRP 35 35 16660 2 . ALA 36 36 16660 2 . ALA 37 37 16660 2 . ALA 38 38 16660 2 . TYR 39 39 16660 2 . THR 40 40 16660 2 . VAL 41 41 16660 2 . ILE 42 42 16660 2 . VAL 43 43 16660 2 . VAL 44 44 16660 2 . THR 45 45 16660 2 . SER 46 46 16660 2 . VAL 47 47 16660 2 . VAL 48 48 16660 2 . GLY 49 49 16660 2 . ASN 50 50 16660 2 . VAL 51 51 16660 2 . VAL 52 52 16660 2 . VAL 53 53 16660 2 . MET 54 54 16660 2 . TRP 55 55 16660 2 . ILE 56 56 16660 2 . ILE 57 57 16660 2 . LEU 58 58 16660 2 . ALA 59 59 16660 2 . HIS 60 60 16660 2 . LYS 61 61 16660 2 . ARG 62 62 16660 2 . MET 63 63 16660 2 . ARG 64 64 16660 2 . THR 65 65 16660 2 . VAL 66 66 16660 2 . THR 67 67 16660 2 . ASN 68 68 16660 2 . TYR 69 69 16660 2 . PHE 70 70 16660 2 . LEU 71 71 16660 2 . VAL 72 72 16660 2 . ASN 73 73 16660 2 . LEU 74 74 16660 2 . ALA 75 75 16660 2 . PHE 76 76 16660 2 . ALA 77 77 16660 2 . GLU 78 78 16660 2 . ALA 79 79 16660 2 . SER 80 80 16660 2 . MET 81 81 16660 2 . ALA 82 82 16660 2 . ALA 83 83 16660 2 . PHE 84 84 16660 2 . ASN 85 85 16660 2 . THR 86 86 16660 2 . VAL 87 87 16660 2 . VAL 88 88 16660 2 . ASN 89 89 16660 2 . PHE 90 90 16660 2 . THR 91 91 16660 2 . TYR 92 92 16660 2 . ALA 93 93 16660 2 . VAL 94 94 16660 2 . HIS 95 95 16660 2 . ASN 96 96 16660 2 . GLU 97 97 16660 2 . TRP 98 98 16660 2 . TYR 99 99 16660 2 . TYR 100 100 16660 2 . GLY 101 101 16660 2 . LEU 102 102 16660 2 . PHE 103 103 16660 2 . TYR 104 104 16660 2 . CYS 105 105 16660 2 . LYS 106 106 16660 2 . PHE 107 107 16660 2 . HIS 108 108 16660 2 . ASN 109 109 16660 2 . PHE 110 110 16660 2 . PHE 111 111 16660 2 . PRO 112 112 16660 2 . ILE 113 113 16660 2 . ALA 114 114 16660 2 . ALA 115 115 16660 2 . VAL 116 116 16660 2 . PHE 117 117 16660 2 . ALA 118 118 16660 2 . SER 119 119 16660 2 . ILE 120 120 16660 2 . TYR 121 121 16660 2 . SER 122 122 16660 2 . MET 123 123 16660 2 . THR 124 124 16660 2 . ALA 125 125 16660 2 . VAL 126 126 16660 2 . ALA 127 127 16660 2 . PHE 128 128 16660 2 . ASP 129 129 16660 2 . ARG 130 130 16660 2 . TYR 131 131 16660 2 . MET 132 132 16660 2 . ALA 133 133 16660 2 . ILE 134 134 16660 2 . ILE 135 135 16660 2 . HIS 136 136 16660 2 . PRO 137 137 16660 2 . LEU 138 138 16660 2 . GLN 139 139 16660 2 . PRO 140 140 16660 2 . ARG 141 141 16660 2 . LEU 142 142 16660 2 . SER 143 143 16660 2 . ALA 144 144 16660 2 . THR 145 145 16660 2 . ALA 146 146 16660 2 . THR 147 147 16660 2 . LYS 148 148 16660 2 . VAL 149 149 16660 2 . VAL 150 150 16660 2 . ILE 151 151 16660 2 . CYS 152 152 16660 2 . VAL 153 153 16660 2 . ILE 154 154 16660 2 . TRP 155 155 16660 2 . VAL 156 156 16660 2 . LEU 157 157 16660 2 . ALA 158 158 16660 2 . LEU 159 159 16660 2 . LEU 160 160 16660 2 . LEU 161 161 16660 2 . ALA 162 162 16660 2 . PHE 163 163 16660 2 . PRO 164 164 16660 2 . GLN 165 165 16660 2 . GLY 166 166 16660 2 . TYR 167 167 16660 2 . TYR 168 168 16660 2 . SER 169 169 16660 2 . THR 170 170 16660 2 . THR 171 171 16660 2 . GLU 172 172 16660 2 . THR 173 173 16660 2 . MET 174 174 16660 2 . PRO 175 175 16660 2 . SER 176 176 16660 2 . ARG 177 177 16660 2 . VAL 178 178 16660 2 . VAL 179 179 16660 2 . CYS 180 180 16660 2 . MET 181 181 16660 2 . ILE 182 182 16660 2 . GLU 183 183 16660 2 . TRP 184 184 16660 2 . PRO 185 185 16660 2 . GLU 186 186 16660 2 . HIS 187 187 16660 2 . PRO 188 188 16660 2 . ASN 189 189 16660 2 . LYS 190 190 16660 2 . ILE 191 191 16660 2 . TYR 192 192 16660 2 . GLU 193 193 16660 2 . LYS 194 194 16660 2 . VAL 195 195 16660 2 . TYR 196 196 16660 2 . HIS 197 197 16660 2 . ILE 198 198 16660 2 . CYS 199 199 16660 2 . VAL 200 200 16660 2 . THR 201 201 16660 2 . VAL 202 202 16660 2 . LEU 203 203 16660 2 . ILE 204 204 16660 2 . TYR 205 205 16660 2 . PHE 206 206 16660 2 . LEU 207 207 16660 2 . PRO 208 208 16660 2 . LEU 209 209 16660 2 . LEU 210 210 16660 2 . VAL 211 211 16660 2 . ILE 212 212 16660 2 . GLY 213 213 16660 2 . TYR 214 214 16660 2 . ALA 215 215 16660 2 . TYR 216 216 16660 2 . THR 217 217 16660 2 . VAL 218 218 16660 2 . VAL 219 219 16660 2 . GLY 220 220 16660 2 . ILE 221 221 16660 2 . THR 222 222 16660 2 . LEU 223 223 16660 2 . TRP 224 224 16660 2 . ALA 225 225 16660 2 . SER 226 226 16660 2 . GLU 227 227 16660 2 . ILE 228 228 16660 2 . PRO 229 229 16660 2 . GLY 230 230 16660 2 . ASP 231 231 16660 2 . SER 232 232 16660 2 . SER 233 233 16660 2 . ASP 234 234 16660 2 . ARG 235 235 16660 2 . TYR 236 236 16660 2 . HIS 237 237 16660 2 . GLU 238 238 16660 2 . GLN 239 239 16660 2 . VAL 240 240 16660 2 . SER 241 241 16660 2 . ALA 242 242 16660 2 . LYS 243 243 16660 2 . ARG 244 244 16660 2 . LYS 245 245 16660 2 . VAL 246 246 16660 2 . VAL 247 247 16660 2 . LYS 248 248 16660 2 . MET 249 249 16660 2 . MET 250 250 16660 2 . ILE 251 251 16660 2 . VAL 252 252 16660 2 . VAL 253 253 16660 2 . VAL 254 254 16660 2 . CYS 255 255 16660 2 . THR 256 256 16660 2 . PHE 257 257 16660 2 . ALA 258 258 16660 2 . ILE 259 259 16660 2 . CYS 260 260 16660 2 . TRP 261 261 16660 2 . LEU 262 262 16660 2 . PRO 263 263 16660 2 . PHE 264 264 16660 2 . HIS 265 265 16660 2 . ILE 266 266 16660 2 . PHE 267 267 16660 2 . PHE 268 268 16660 2 . LEU 269 269 16660 2 . LEU 270 270 16660 2 . PRO 271 271 16660 2 . TYR 272 272 16660 2 . ILE 273 273 16660 2 . ASN 274 274 16660 2 . PRO 275 275 16660 2 . ASP 276 276 16660 2 . LEU 277 277 16660 2 . TYR 278 278 16660 2 . LEU 279 279 16660 2 . LYS 280 280 16660 2 . LYS 281 281 16660 2 . PHE 282 282 16660 2 . ILE 283 283 16660 2 . GLN 284 284 16660 2 . GLN 285 285 16660 2 . VAL 286 286 16660 2 . TYR 287 287 16660 2 . LEU 288 288 16660 2 . ALA 289 289 16660 2 . ILE 290 290 16660 2 . MET 291 291 16660 2 . TRP 292 292 16660 2 . LEU 293 293 16660 2 . ALA 294 294 16660 2 . MET 295 295 16660 2 . SER 296 296 16660 2 . SER 297 297 16660 2 . THR 298 298 16660 2 . MET 299 299 16660 2 . TYR 300 300 16660 2 . ASN 301 301 16660 2 . PRO 302 302 16660 2 . ILE 303 303 16660 2 . ILE 304 304 16660 2 . TYR 305 305 16660 2 . CYS 306 306 16660 2 . CYS 307 307 16660 2 . LEU 308 308 16660 2 . ASN 309 309 16660 2 . ASP 310 310 16660 2 . ARG 311 311 16660 2 . PHE 312 312 16660 2 . ARG 313 313 16660 2 . LEU 314 314 16660 2 . GLY 315 315 16660 2 . PHE 316 316 16660 2 . LYS 317 317 16660 2 . HIS 318 318 16660 2 . ALA 319 319 16660 2 . PHE 320 320 16660 2 . ARG 321 321 16660 2 . CYS 322 322 16660 2 . CYS 323 323 16660 2 . PRO 324 324 16660 2 . PHE 325 325 16660 2 . ILE 326 326 16660 2 . SER 327 327 16660 2 . ALA 328 328 16660 2 . GLY 329 329 16660 2 . ASP 330 330 16660 2 . TYR 331 331 16660 2 . GLU 332 332 16660 2 . GLY 333 333 16660 2 . LEU 334 334 16660 2 . GLU 335 335 16660 2 . MET 336 336 16660 2 . LYS 337 337 16660 2 . SER 338 338 16660 2 . THR 339 339 16660 2 . ARG 340 340 16660 2 . TYR 341 341 16660 2 . LEU 342 342 16660 2 . GLN 343 343 16660 2 . THR 344 344 16660 2 . GLN 345 345 16660 2 . GLY 346 346 16660 2 . SER 347 347 16660 2 . VAL 348 348 16660 2 . TYR 349 349 16660 2 . LYS 350 350 16660 2 . VAL 351 351 16660 2 . SER 352 352 16660 2 . ARG 353 353 16660 2 . LEU 354 354 16660 2 . GLU 355 355 16660 2 . THR 356 356 16660 2 . THR 357 357 16660 2 . ILE 358 358 16660 2 . SER 359 359 16660 2 . THR 360 360 16660 2 . VAL 361 361 16660 2 . VAL 362 362 16660 2 . GLY 363 363 16660 2 . ALA 364 364 16660 2 . ARG 365 365 16660 2 . PRO 366 366 16660 2 . LYS 367 367 16660 2 . PRO 368 368 16660 2 . GLN 369 369 16660 2 . GLN 370 370 16660 2 . PHE 371 371 16660 2 . PHE 372 372 16660 2 . GLY 373 373 16660 2 . LEU 374 374 16660 2 . MET 375 375 16660 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16660 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Substance_P . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16660 1 2 2 $NK1R . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16660 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16660 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Substance_P . 'obtained from a vendor' synthesized . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16660 1 2 2 $NK1R . 'obtained from a vendor' synthesized . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16660 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_Substance_P _Sample.Sf_category sample _Sample.Sf_framecode sample_Substance_P _Sample.Entry_ID 16660 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'taken in water of pH 5.5 temp 298K' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Substance P' 'natural abundance' . . 1 $Substance_P . . 3.7 . . mM . . . . 16660 1 2 NK1R 'natural abundance' . . 2 $NK1R . . . . . mM . . . . 16660 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16660 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'experiment done in water of pH 5.5 298K' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 16660 1 pressure 1 . atm 16660 1 temperature 298 . K 16660 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16660 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas Goddard' . . 16660 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16660 1 stop_ save_ save_XPLORNIH _Software.Sf_category software _Software.Sf_framecode XPLORNIH _Software.Entry_ID 16660 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Charles Schwieters' . . 16660 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16660 2 stop_ save_ save_AUTODOCK _Software.Sf_category software _Software.Sf_framecode AUTODOCK _Software.Entry_ID 16660 _Software.ID 3 _Software.Name AUTODOCK _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'aka olson' . . 16660 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 16660 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16660 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16660 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 16660 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16660 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_Substance_P isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16660 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_Substance_P isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16660 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_Substance_P isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16660 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TMS_used_as_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode TMS_used_as_reference _Chem_shift_reference.Entry_ID 16660 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16660 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16660 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $TMS_used_as_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 16660 1 3 '2D DQF-COSY' . . . 16660 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 16660 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.068 . . 1 . . . . 1 ARG HA . 16660 1 2 . 1 1 1 1 ARG HB2 H 1 1.824 . . . . . . . 1 ARG HB2 . 16660 1 3 . 1 1 1 1 ARG HB3 H 1 1.824 . . . . . . . 1 ARG HB3 . 16660 1 4 . 1 1 1 1 ARG HD2 H 1 3.222 . . . . . . . 1 ARG HD2 . 16660 1 5 . 1 1 1 1 ARG HD3 H 1 3.222 . . . . . . . 1 ARG HD3 . 16660 1 6 . 1 1 1 1 ARG HG2 H 1 1.305 . . . . . . . 1 ARG HG2 . 16660 1 7 . 1 1 1 1 ARG HG3 H 1 1.305 . . . . . . . 1 ARG HG3 . 16660 1 8 . 1 1 2 2 PRO HA H 1 4.441 . . 1 . . . . 2 PRO HA . 16660 1 9 . 1 1 2 2 PRO HB2 H 1 1.865 . . . . . . . 2 PRO HB2 . 16660 1 10 . 1 1 2 2 PRO HB3 H 1 1.998 . . . . . . . 2 PRO HB3 . 16660 1 11 . 1 1 2 2 PRO HD2 H 1 3.592 . . . . . . . 2 PRO HD2 . 16660 1 12 . 1 1 2 2 PRO HD3 H 1 3.749 . . . . . . . 2 PRO HD3 . 16660 1 13 . 1 1 2 2 PRO HG2 H 1 1.839 . . . . . . . 2 PRO HG2 . 16660 1 14 . 1 1 2 2 PRO HG3 H 1 1.862 . . . . . . . 2 PRO HG3 . 16660 1 15 . 1 1 3 3 LYS H H 1 8.478 . . 1 . . . . 3 LYS H . 16660 1 16 . 1 1 3 3 LYS HA H 1 4.452 . . 1 . . . . 3 LYS HA . 16660 1 17 . 1 1 3 3 LYS HB2 H 1 1.816 . . . . . . . 3 LYS HB2 . 16660 1 18 . 1 1 3 3 LYS HB3 H 1 1.816 . . . . . . . 3 LYS HB3 . 16660 1 19 . 1 1 3 3 LYS HD2 H 1 1.680 . . . . . . . 3 LYS HD2 . 16660 1 20 . 1 1 3 3 LYS HD3 H 1 1.680 . . . . . . . 3 LYS HD3 . 16660 1 21 . 1 1 3 3 LYS HE2 H 1 2.982 . . . . . . . 3 LYS HE2 . 16660 1 22 . 1 1 3 3 LYS HE3 H 1 2.982 . . . . . . . 3 LYS HE3 . 16660 1 23 . 1 1 3 3 LYS HG2 H 1 1.498 . . . . . . . 3 LYS HG2 . 16660 1 24 . 1 1 3 3 LYS HG3 H 1 1.498 . . . . . . . 3 LYS HG3 . 16660 1 25 . 1 1 4 4 PRO HA H 1 4.37 . . 1 . . . . 4 PRO HA . 16660 1 26 . 1 1 4 4 PRO HB2 H 1 1.993 . . . . . . . 4 PRO HB2 . 16660 1 27 . 1 1 4 4 PRO HB3 H 1 2.011 . . . . . . . 4 PRO HB3 . 16660 1 28 . 1 1 4 4 PRO HD2 H 1 3.632 . . . . . . . 4 PRO HD2 . 16660 1 29 . 1 1 4 4 PRO HD3 H 1 3.837 . . . . . . . 4 PRO HD3 . 16660 1 30 . 1 1 4 4 PRO HG2 H 1 1.868 . . . . . . . 4 PRO HG2 . 16660 1 31 . 1 1 4 4 PRO HG3 H 1 2.313 . . . . . . . 4 PRO HG3 . 16660 1 32 . 1 1 5 5 GLN H H 1 8.446 . . 1 . . . . 5 GLN H . 16660 1 33 . 1 1 5 5 GLN HA H 1 4.193 . . 1 . . . . 5 GLN HA . 16660 1 34 . 1 1 5 5 GLN HB2 H 1 1.939 . . . . . . . 5 GLN HB2 . 16660 1 35 . 1 1 5 5 GLN HB3 H 1 1.939 . . . . . . . 5 GLN HB3 . 16660 1 36 . 1 1 5 5 GLN HE21 H 1 6.87 . . . . . . . 5 GLN HE21 . 16660 1 37 . 1 1 5 5 GLN HE22 H 1 7.516 . . . . . . . 5 GLN HE22 . 16660 1 38 . 1 1 5 5 GLN HG2 H 1 2.262 . . . . . . . 5 GLN HG2 . 16660 1 39 . 1 1 5 5 GLN HG3 H 1 2.262 . . . . . . . 5 GLN HG3 . 16660 1 40 . 1 1 6 6 GLN H H 1 8.244 . . 1 . . . . 6 GLN H . 16660 1 41 . 1 1 6 6 GLN HA H 1 4.217 . . 1 . . . . 6 GLN HA . 16660 1 42 . 1 1 6 6 GLN HB2 H 1 1.810 . . . . . . . 6 GLN HB2 . 16660 1 43 . 1 1 6 6 GLN HB3 H 1 1.810 . . . . . . . 6 GLN HB3 . 16660 1 44 . 1 1 6 6 GLN HE21 H 1 6.857 . . . . . . . 6 GLN HE21 . 16660 1 45 . 1 1 6 6 GLN HE22 H 1 7.422 . . . . . . . 6 GLN HE22 . 16660 1 46 . 1 1 6 6 GLN HG2 H 1 2.128 . . . . . . . 6 GLN HG2 . 16660 1 47 . 1 1 6 6 GLN HG3 H 1 2.128 . . . . . . . 6 GLN HG3 . 16660 1 48 . 1 1 7 7 PHE H H 1 8.204 . . 1 . . . . 7 PHE H . 16660 1 49 . 1 1 7 7 PHE HA H 1 4.571 . . 1 . . . . 7 PHE HA . 16660 1 50 . 1 1 7 7 PHE HB2 H 1 2.892 . . . . . . . 7 PHE HB2 . 16660 1 51 . 1 1 7 7 PHE HB3 H 1 3.045 . . . . . . . 7 PHE HB3 . 16660 1 52 . 1 1 7 7 PHE HD1 H 1 7.189 . . . . . . . 7 PHE HD1 . 16660 1 53 . 1 1 7 7 PHE HD2 H 1 7.189 . . . . . . . 7 PHE HD2 . 16660 1 54 . 1 1 7 7 PHE HE1 H 1 7.295 . . . . . . . 7 PHE HE1 . 16660 1 55 . 1 1 7 7 PHE HE2 H 1 7.295 . . . . . . . 7 PHE HE2 . 16660 1 56 . 1 1 7 7 PHE HZ H 1 7.255 . . 1 . . . . 7 PHE HZ . 16660 1 57 . 1 1 8 8 PHE H H 1 8.198 . . 1 . . . . 8 PHE H . 16660 1 58 . 1 1 8 8 PHE HA H 1 4.588 . . 1 . . . . 8 PHE HA . 16660 1 59 . 1 1 8 8 PHE HB2 H 1 2.920 . . . . . . . 8 PHE HB2 . 16660 1 60 . 1 1 8 8 PHE HB3 H 1 3.154 . . . . . . . 8 PHE HB3 . 16660 1 61 . 1 1 8 8 PHE HD1 H 1 7.246 . . . . . . . 8 PHE HD1 . 16660 1 62 . 1 1 8 8 PHE HD2 H 1 7.246 . . . . . . . 8 PHE HD2 . 16660 1 63 . 1 1 8 8 PHE HE1 H 1 7.336 . . . . . . . 8 PHE HE1 . 16660 1 64 . 1 1 8 8 PHE HE2 H 1 7.336 . . . . . . . 8 PHE HE2 . 16660 1 65 . 1 1 8 8 PHE HZ H 1 7.31 . . 1 . . . . 8 PHE HZ . 16660 1 66 . 1 1 9 9 GLY H H 1 7.862 . . 1 . . . . 9 GLY H . 16660 1 67 . 1 1 9 9 GLY HA2 H 1 3.852 . . . . . . . 9 GLY HA2 . 16660 1 68 . 1 1 9 9 GLY HA3 H 1 3.852 . . . . . . . 9 GLY HA3 . 16660 1 69 . 1 1 10 10 LEU H H 1 8.120 . . 1 . . . . 10 LEU H . 16660 1 70 . 1 1 10 10 LEU HA H 1 4.315 . . 1 . . . . 10 LEU HA . 16660 1 71 . 1 1 10 10 LEU HB2 H 1 1.613 . . . . . . . 10 LEU HB2 . 16660 1 72 . 1 1 10 10 LEU HB3 H 1 1.613 . . . . . . . 10 LEU HB3 . 16660 1 73 . 1 1 10 10 LEU HD11 H 1 0.935 . . . . . . . 10 LEU MD1 . 16660 1 74 . 1 1 10 10 LEU HD12 H 1 0.935 . . . . . . . 10 LEU MD1 . 16660 1 75 . 1 1 10 10 LEU HD13 H 1 0.935 . . . . . . . 10 LEU MD1 . 16660 1 76 . 1 1 10 10 LEU HD21 H 1 0.887 . . . . . . . 10 LEU MD2 . 16660 1 77 . 1 1 10 10 LEU HD22 H 1 0.887 . . . . . . . 10 LEU MD2 . 16660 1 78 . 1 1 10 10 LEU HD23 H 1 0.887 . . . . . . . 10 LEU MD2 . 16660 1 79 . 1 1 10 10 LEU HG H 1 1.613 . . 1 . . . . 10 LEU HG . 16660 1 80 . 1 1 11 11 MET H H 1 8.329 . . 1 . . . . 11 MET H . 16660 1 81 . 1 1 11 11 MET HA H 1 4.445 . . 1 . . . . 11 MET HA . 16660 1 82 . 1 1 11 11 MET HB2 H 1 2.005 . . . . . . . 11 MET HB2 . 16660 1 83 . 1 1 11 11 MET HB3 H 1 2.070 . . . . . . . 11 MET HB3 . 16660 1 84 . 1 1 11 11 MET HE1 H 1 7.096 . . 1 . . . . 11 MET ME . 16660 1 85 . 1 1 11 11 MET HE2 H 1 7.096 . . 1 . . . . 11 MET ME . 16660 1 86 . 1 1 11 11 MET HE3 H 1 7.096 . . 1 . . . . 11 MET ME . 16660 1 87 . 1 1 11 11 MET HG2 H 1 2.490 . . . . . . . 11 MET HG2 . 16660 1 88 . 1 1 11 11 MET HG3 H 1 2.605 . . . . . . . 11 MET HG3 . 16660 1 stop_ save_