data_52256
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52256
_Entry.Title
;
Mdm2aa214_226 pS220
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-01-02
_Entry.Accession_date 2024-01-02
_Entry.Last_release_date 2024-01-02
_Entry.Original_release_date 2024-01-02
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details 'Synthesized peptide Ac-ESTGTP{pS}NPDLDA-NH2'
_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.ORCID
_Entry_author.Entry_ID
1 Yingyue Luo . . . 0009-0006-7344-0885 52256
2 Francois-Xavier Theillet . . . 0000-0002-3264-210X 52256
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52256
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 11 52256
'1H chemical shifts' 56 52256
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 . . 2024-01-08 . original BMRB . 52256
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 52255 'Mdm2aa211-223 pS215-pT218' 52256
BMRB 52257 'Mdm2aa211_223 pS215' 52256
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52256
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Structural characterization of the MDM2 NLS/NES/arrestin-binding/acidic domain in phospho- and unmodified-forms
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_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 .
_Citation.Page_last .
_Citation.Year .
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Yingyue Luo . . . . 52256 1
2 Francois-Xavier Theillet . . . . 52256 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
CK1 52256 1
'E3 ubiquitin ligase' 52256 1
'Intrinsically disordered proteins' 52256 1
Mdm2 52256 1
p53 52256 1
phosphorylation 52256 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52256
_Assembly.ID 1
_Assembly.Name Mdm2aa214_226_pS220
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_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 Mdm2aa214_226_pS220 1 $entity_1 . . yes native no no . . . 52256 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52256
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_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
;
XESTGTPXNPDLDAX
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details Ac-ESTGTPpSNPDLDA-NH2
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 15
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_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 'N-terminal acetylation, C-terminal amidation'
_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
'E3-ubiquitin ligase' 52256 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
1 213 ACE . 52256 1
2 214 GLU . 52256 1
3 215 SER . 52256 1
4 216 THR . 52256 1
5 217 GLY . 52256 1
6 218 THR . 52256 1
7 219 PRO . 52256 1
8 220 SEP . 52256 1
9 221 ASN . 52256 1
10 222 PRO . 52256 1
11 223 ASP . 52256 1
12 224 LEU . 52256 1
13 225 ASP . 52256 1
14 226 ALA . 52256 1
15 227 NH2 . 52256 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
. ACE 1 1 52256 1
. GLU 2 2 52256 1
. SER 3 3 52256 1
. THR 4 4 52256 1
. GLY 5 5 52256 1
. THR 6 6 52256 1
. PRO 7 7 52256 1
. SEP 8 8 52256 1
. ASN 9 9 52256 1
. PRO 10 10 52256 1
. ASP 11 11 52256 1
. LEU 12 12 52256 1
. ASP 13 13 52256 1
. ALA 14 14 52256 1
. NH2 15 15 52256 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 52256
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52256 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 52256
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52256 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACE
_Chem_comp.Entry_ID 52256
_Chem_comp.ID ACE
_Chem_comp.Provenance PDB
_Chem_comp.Name 'ACETYL GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code ACE
_Chem_comp.PDB_code ACE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces ACU
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ACE
_Chem_comp.Number_atoms_all 7
_Chem_comp.Number_atoms_nh 3
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H4 O'
_Chem_comp.Formula_weight 44.053
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=O SMILES CACTVS 3.341 52256 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52256 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 52256 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52256 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52256 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52256 ACE
O=CC SMILES ACDLabs 10.04 52256 ACE
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 52256 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52256 ACE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 52256 ACE
O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52256 ACE
CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52256 ACE
H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52256 ACE
H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52256 ACE
H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52256 ACE
H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52256 ACE
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C O N N 1 . 52256 ACE
2 . SING C CH3 N N 2 . 52256 ACE
3 . SING C H N N 3 . 52256 ACE
4 . SING CH3 H1 N N 4 . 52256 ACE
5 . SING CH3 H2 N N 5 . 52256 ACE
6 . SING CH3 H3 N N 6 . 52256 ACE
stop_
save_
save_chem_comp_SEP
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_SEP
_Chem_comp.Entry_ID 52256
_Chem_comp.ID SEP
_Chem_comp.Provenance PDB
_Chem_comp.Name PHOSPHOSERINE
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code SEP
_Chem_comp.PDB_code SEP
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code S
_Chem_comp.Three_letter_code SEP
_Chem_comp.Number_atoms_all 19
_Chem_comp.Number_atoms_nh 11
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID SER
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms PHOSPHONOSERINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H8 N O6 P'
_Chem_comp.Formula_weight 185.072
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1BX6
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 52256 SEP
C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52256 SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52256 SEP
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 52256 SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 52256 SEP
N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 52256 SEP
O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 52256 SEP
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52256 SEP
O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 52256 SEP
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 52256 SEP
CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 52256 SEP
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 52256 SEP
OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 52256 SEP
C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 52256 SEP
O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 52256 SEP
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 52256 SEP
P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 52256 SEP
O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 52256 SEP
O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 52256 SEP
O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 52256 SEP
H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 52256 SEP
H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 52256 SEP
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 52256 SEP
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 52256 SEP
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 52256 SEP
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 52256 SEP
HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 52256 SEP
HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 52256 SEP
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA N N 1 . 52256 SEP
2 . SING N H N N 2 . 52256 SEP
3 . SING N H2 N N 3 . 52256 SEP
4 . SING CA CB N N 4 . 52256 SEP
5 . SING CA C N N 5 . 52256 SEP
6 . SING CA HA N N 6 . 52256 SEP
7 . SING CB OG N N 7 . 52256 SEP
8 . SING CB HB2 N N 8 . 52256 SEP
9 . SING CB HB3 N N 9 . 52256 SEP
10 . SING OG P N N 10 . 52256 SEP
11 . DOUB C O N N 11 . 52256 SEP
12 . SING C OXT N N 12 . 52256 SEP
13 . SING OXT HXT N N 13 . 52256 SEP
14 . DOUB P O1P N N 14 . 52256 SEP
15 . SING P O2P N N 15 . 52256 SEP
16 . SING P O3P N N 16 . 52256 SEP
17 . SING O2P HOP2 N N 17 . 52256 SEP
18 . SING O3P HOP3 N N 18 . 52256 SEP
stop_
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 52256
_Chem_comp.ID NH2
_Chem_comp.Provenance PDB
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code NH2
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all 3
_Chem_comp.Number_atoms_nh 1
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1/H3N/h1H3
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'H2 N'
_Chem_comp.Formula_weight 16.023
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits'
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/H3N/h1H3 InChI InChI 1.02b 52256 NH2
N SMILES ACDLabs 10.04 52256 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52256 NH2
[NH2] SMILES CACTVS 3.341 52256 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52256 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 52256 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52256 NH2
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 52256 NH2
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 52256 NH2
HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52256 NH2
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52256 NH2
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N HN1 N N 1 . 52256 NH2
2 . SING N HN2 N N 2 . 52256 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52256
_Sample.ID 1
_Sample.Name Mdm2aa214_226_pS220
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '95% H2O/5% 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 Mdm2aa214_226_pS220 'natural abundance' . . 1 $entity_1 . . 3 . . mM . . . . 52256 1
2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52256 1
3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52256 1
4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 52256 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 52256
_Sample_condition_list.ID 1
_Sample_condition_list.Name Mdm2aa214_226_pS220
_Sample_condition_list.Details .
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
'ionic strength' 0.190 . M 52256 1
pH 7.1 . pH 52256 1
pressure 1 . atm 52256 1
temperature 283 . K 52256 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52256
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 4
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 52256 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 52256
_Software.ID 2
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 3
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 52256 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 52256
_Software.ID 3
_Software.Type .
_Software.Name CcpNMR
_Software.Version 3
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52256 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 52256
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 700-CEA
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 52256
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name 600-CEA
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 52256
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52256 1
2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52256 1
3 '2D 1H-1H ROESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52256 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 52256
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name Mdm2aa214_226_pS220
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52256 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52256 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52256
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Mdm2aa214_226_pS220
_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 $chem_shift_reference_1
_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-15N HSQC' . . . 52256 1
2 '2D 1H-1H TOCSY' . . . 52256 1
3 '2D 1H-1H ROESY' . . . 52256 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
3 $software_3 . . 52256 1
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loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 2 2 GLU H H 1 8.458696983 0.008975301362 . . . . . . . 214 GLU H . 52256 1
2 . 1 . 1 2 2 GLU HA H 1 4.28670623 . . . . . . . . 214 GLU HA . 52256 1
3 . 1 . 1 2 2 GLU HB2 H 1 2.290794906 . . . . . . . . 214 GLU HB# . 52256 1
4 . 1 . 1 2 2 GLU HB3 H 1 2.290794906 . . . . . . . . 214 GLU HB# . 52256 1
5 . 1 . 1 2 2 GLU HG2 H 1 1.91996397 . . . . . . . . 214 GLU HG# . 52256 1
6 . 1 . 1 2 2 GLU HG3 H 1 1.91996397 . . . . . . . . 214 GLU HG# . 52256 1
7 . 1 . 1 2 2 GLU N N 15 126.7571482 . . . . . . . . 214 GLU N . 52256 1
8 . 1 . 1 3 3 SER H H 1 8.631385732 0.002834081003 . . . . . . . 215 SER H . 52256 1
9 . 1 . 1 3 3 SER HA H 1 4.569519745 . . . . . . . . 215 SER HA . 52256 1
10 . 1 . 1 3 3 SER HB2 H 1 3.908854473 . . . . . . . . 215 SER HB2 . 52256 1
11 . 1 . 1 3 3 SER HB3 H 1 3.884992186 . . . . . . . . 215 SER HB3 . 52256 1
12 . 1 . 1 3 3 SER N N 15 117.2044676 . . . . . . . . 215 SER N . 52256 1
13 . 1 . 1 4 4 THR H H 1 8.390753196 0.0001186816938 . . . . . . . 216 THR H . 52256 1
14 . 1 . 1 4 4 THR HA H 1 4.439640583 . . . . . . . . 216 THR HA . 52256 1
15 . 1 . 1 4 4 THR HB H 1 4.328894606 . . . . . . . . 216 THR HB . 52256 1
16 . 1 . 1 4 4 THR HG21 H 1 1.216940998 . . . . . . . . 216 THR HG2# . 52256 1
17 . 1 . 1 4 4 THR HG22 H 1 1.216940998 . . . . . . . . 216 THR HG2# . 52256 1
18 . 1 . 1 4 4 THR HG23 H 1 1.216940998 . . . . . . . . 216 THR HG2# . 52256 1
19 . 1 . 1 4 4 THR N N 15 115.702445 . . . . . . . . 216 THR N . 52256 1
20 . 1 . 1 5 5 GLY H H 1 8.500458437 0.00298493026 . . . . . . . 217 GLY H . 52256 1
21 . 1 . 1 5 5 GLY HA2 H 1 4.038847435 . . . . . . . . 217 GLY HA# . 52256 1
22 . 1 . 1 5 5 GLY HA3 H 1 4.038847435 . . . . . . . . 217 GLY HA# . 52256 1
23 . 1 . 1 5 5 GLY N N 15 111.2436001 . . . . . . . . 217 GLY N . 52256 1
24 . 1 . 1 6 6 THR H H 1 8.068552008 0.004051919175 . . . . . . . 218 THR H . 52256 1
25 . 1 . 1 6 6 THR HA H 1 4.689433558 . . . . . . . . 218 THR HA . 52256 1
26 . 1 . 1 6 6 THR HB H 1 4.306254265 . . . . . . . . 218 THR HB . 52256 1
27 . 1 . 1 6 6 THR HG21 H 1 1.217086434 . . . . . . . . 218 THR HG2# . 52256 1
28 . 1 . 1 6 6 THR HG22 H 1 1.217086434 . . . . . . . . 218 THR HG2# . 52256 1
29 . 1 . 1 6 6 THR HG23 H 1 1.217086434 . . . . . . . . 218 THR HG2# . 52256 1
30 . 1 . 1 6 6 THR N N 15 115.891475 . . . . . . . . 218 THR N . 52256 1
31 . 1 . 1 7 7 PRO HA H 1 4.354072188 . . . . . . . . 219 PRO HA . 52256 1
32 . 1 . 1 8 8 SEP H H 1 9.185457667 0.003143341974 . . . . . . . 220 SEP H . 52256 1
33 . 1 . 1 8 8 SEP HA H 1 4.320440837 . . . . . . . . 220 SEP HA . 52256 1
34 . 1 . 1 8 8 SEP HB2 H 1 4.056792098 . . . . . . . . 220 SEP HB2 . 52256 1
35 . 1 . 1 8 8 SEP HB3 H 1 4.012135481 . . . . . . . . 220 SEP HB3 . 52256 1
36 . 1 . 1 8 8 SEP N N 15 115.9234505 . . . . . . . . 220 SEP N . 52256 1
37 . 1 . 1 9 9 ASN H H 1 8.2383613 0.003718333726 . . . . . . . 221 ASN H . 52256 1
38 . 1 . 1 9 9 ASN HA H 1 5.056522496 . . . . . . . . 221 ASN HA . 52256 1
39 . 1 . 1 9 9 ASN HB2 H 1 2.882369755 . . . . . . . . 221 ASN HB2 . 52256 1
40 . 1 . 1 9 9 ASN HB3 H 1 2.661589484 . . . . . . . . 221 ASN HB3 . 52256 1
41 . 1 . 1 9 9 ASN N N 15 121.0611341 . . . . . . . . 221 ASN N . 52256 1
42 . 1 . 1 10 10 PRO HA H 1 4.43062283 . . . . . . . . 222 PRO HA . 52256 1
43 . 1 . 1 11 11 ASP H H 1 8.375908659 0.001188875213 . . . . . . . 223 ASP H . 52256 1
44 . 1 . 1 11 11 ASP HA H 1 4.571074856 . . . . . . . . 223 ASP HA . 52256 1
45 . 1 . 1 11 11 ASP HB2 H 1 2.751452082 . . . . . . . . 223 ASP HB2 . 52256 1
46 . 1 . 1 11 11 ASP HB3 H 1 2.550833375 . . . . . . . . 223 ASP HB3 . 52256 1
47 . 1 . 1 11 11 ASP N N 15 119.6255432 . . . . . . . . 223 ASP N . 52256 1
48 . 1 . 1 12 12 LEU H H 1 8.153545224 0.002274280978 . . . . . . . 224 LEU H . 52256 1
49 . 1 . 1 12 12 LEU HA H 1 4.253169511 . . . . . . . . 224 LEU HA . 52256 1
50 . 1 . 1 12 12 LEU HD11 H 1 0.8634785037 . . . . . . . . 224 LEU HD1# . 52256 1
51 . 1 . 1 12 12 LEU HD12 H 1 0.8634785037 . . . . . . . . 224 LEU HD1# . 52256 1
52 . 1 . 1 12 12 LEU HD13 H 1 0.8634785037 . . . . . . . . 224 LEU HD1# . 52256 1
53 . 1 . 1 12 12 LEU HD21 H 1 0.9296714698 . . . . . . . . 224 LEU HD2# . 52256 1
54 . 1 . 1 12 12 LEU HD22 H 1 0.9296714698 . . . . . . . . 224 LEU HD2# . 52256 1
55 . 1 . 1 12 12 LEU HD23 H 1 0.9296714698 . . . . . . . . 224 LEU HD2# . 52256 1
56 . 1 . 1 12 12 LEU N N 15 123.2129644 . . . . . . . . 224 LEU N . 52256 1
57 . 1 . 1 13 13 ASP H H 1 8.389755729 0.000064043 . . . . . . . 225 ASP H . 52256 1
58 . 1 . 1 13 13 ASP HA H 1 4.582618535 0.01154367961 . . . . . . . 225 ASP HA . 52256 1
59 . 1 . 1 13 13 ASP HB2 H 1 2.732514305 . . . . . . . . 225 ASP HB2 . 52256 1
60 . 1 . 1 13 13 ASP HB3 H 1 2.625198958 . . . . . . . . 225 ASP HB3 . 52256 1
61 . 1 . 1 13 13 ASP N N 15 121.1663431 . . . . . . . . 225 ASP N . 52256 1
62 . 1 . 1 14 14 ALA H H 1 8.181038586 0.002416059365 . . . . . . . 226 ALA H . 52256 1
63 . 1 . 1 14 14 ALA HA H 1 4.234846356 . . . . . . . . 226 ALA HA . 52256 1
64 . 1 . 1 14 14 ALA HB1 H 1 1.406158665 . . . . . . . . 226 ALA HB# . 52256 1
65 . 1 . 1 14 14 ALA HB2 H 1 1.406158665 . . . . . . . . 226 ALA HB# . 52256 1
66 . 1 . 1 14 14 ALA HB3 H 1 1.406158665 . . . . . . . . 226 ALA HB# . 52256 1
67 . 1 . 1 14 14 ALA N N 15 125.7923227 . . . . . . . . 226 ALA N . 52256 1
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