data_15447 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 8F19F1 module pair from Fibronectin ; _BMRB_accession_number 15447 _BMRB_flat_file_name bmr15447.str _Entry_type original _Submission_date 2007-08-29 _Accession_date 2007-08-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone NH to alpha proton chemical shifts in 1H-15N HSQC of the 8th and 9th type I modules from FN' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Millard Chris J. . 2 Campbell Iain D. . 3 Ellis Ian R. . 4 Pickford Andrew R. . 5 Schor Anna M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-17 update BMRB 'addition of related entry' 2008-07-03 update BMRB 'complete entry citation' 2007-10-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15986 '89FnI-collagen complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The role of the fibronectin IGD motif in stimulating fibroblast migration' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17921136 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Millard Chris J. . 2 Ellis Ian R. . 3 Pickford Andrew R. . 4 Schor Ana M. . 5 Schor Seth L. . 6 Campbell Iain D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35530 _Page_last 35535 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fibronectin fragment' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 8F19F1 $8F19F1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Fibroblast migration - igd motif' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_8F19F1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 8F19F1 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'Collagen binding' stop_ _Details ; 4 disulphides in total, all other thiols free. The residue 27 ASN is glycosylated. ; ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; DQCIVDDITYNVNDTFHKKH EEGHMLNCTCFGQGRGRWKC DPVDQCQDSETGTFYQIGDS WEKYVHGVRYQCYCYGRGIG EWHCQPLQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 485 ASP 2 486 GLN 3 487 CYS 4 488 ILE 5 489 VAL 6 490 ASP 7 491 ASP 8 492 ILE 9 493 THR 10 494 TYR 11 495 ASN 12 496 VAL 13 497 ASN 14 498 ASP 15 499 THR 16 500 PHE 17 501 HIS 18 502 LYS 19 503 LYS 20 504 HIS 21 505 GLU 22 506 GLU 23 507 GLY 24 508 HIS 25 509 MET 26 510 LEU 27 511 ASN 28 512 CYS 29 513 THR 30 514 CYS 31 515 PHE 32 516 GLY 33 517 GLN 34 518 GLY 35 519 ARG 36 520 GLY 37 521 ARG 38 522 TRP 39 523 LYS 40 524 CYS 41 525 ASP 42 526 PRO 43 527 VAL 44 528 ASP 45 529 GLN 46 530 CYS 47 531 GLN 48 532 ASP 49 533 SER 50 534 GLU 51 535 THR 52 536 GLY 53 537 THR 54 538 PHE 55 539 TYR 56 540 GLN 57 541 ILE 58 542 GLY 59 543 ASP 60 544 SER 61 545 TRP 62 546 GLU 63 547 LYS 64 548 TYR 65 549 VAL 66 550 HIS 67 551 GLY 68 552 VAL 69 553 ARG 70 554 TYR 71 555 GLN 72 556 CYS 73 557 TYR 74 558 CYS 75 559 TYR 76 560 GLY 77 561 ARG 78 562 GLY 79 563 ILE 80 564 GLY 81 565 GLU 82 566 TRP 83 567 HIS 84 568 CYS 85 569 GLN 86 570 PRO 87 571 LEU 88 572 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15986 89FnI 100.00 93 98.86 98.86 2.75e-57 PDB 3EJH "Crystal Structure Of The Fibronectin 8-9fni Domain Pair In Complex With A Type-I Collagen Peptide" 100.00 93 98.86 98.86 2.75e-57 PDB 3GXE "Complex Of A Low Affinity Collagen Site With The Fibronectin 8-9fni Domain Pair" 100.00 93 98.86 98.86 2.75e-57 PDB 3M7P "Fibronectin Fragment" 100.00 308 98.86 100.00 6.82e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $8F19F1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $8F19F1 'recombinant technology' . Pichia pastoris X-33 pPICZalpha stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $8F19F1 1 mM [U-15N] D2O 5 % [U-2H] 'sodium azide' 0.02 % 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' dioxane 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $8F19F1 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' dioxane 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model OMEGA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model OMEGA _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model OMEGA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 4.766 internal direct . . . 1 $entry_citation $entry_citation water N 15 protons ppm 4.766 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 8F19F1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 486 2 GLN HE21 H 6.835 0.01 2 2 486 2 GLN HE22 H 7.43 0.01 2 3 486 2 GLN NE2 N 112.352 0.08 1 4 487 3 CYS H H 8.895 0.01 1 5 487 3 CYS N N 116.012 0.08 1 6 488 4 ILE H H 8.913 0.01 1 7 488 4 ILE N N 125.371 0.08 1 8 489 5 VAL H H 8.587 0.01 1 9 489 5 VAL N N 127.966 0.08 1 10 490 6 ASP H H 9.14 0.01 1 11 490 6 ASP N N 129.131 0.08 1 12 491 7 ASP H H 8.249 0.01 1 13 491 7 ASP N N 109.863 0.08 1 14 492 8 ILE H H 7.727 0.01 1 15 492 8 ILE N N 123.703 0.08 1 16 493 9 THR H H 7.79 0.01 1 17 494 10 TYR H H 9.197 0.01 1 18 494 10 TYR N N 125.774 0.08 1 19 495 11 ASN H H 9.1 0.01 1 20 495 11 ASN HD21 H 7.029 0.01 2 21 495 11 ASN HD22 H 8.09 0.01 2 22 495 11 ASN N N 119.357 0.08 1 23 495 11 ASN ND2 N 115.793 0.08 1 24 496 12 VAL H H 8.531 0.01 1 25 496 12 VAL N N 120.709 0.08 1 26 497 13 ASN H H 9.178 0.01 1 27 497 13 ASN HD21 H 7.679 0.01 2 28 497 13 ASN HD22 H 6.943 0.01 2 29 497 13 ASN N N 119.455 0.08 1 30 497 13 ASN ND2 N 113.506 0.08 1 31 498 14 ASP H H 8.305 0.01 1 32 498 14 ASP N N 121.377 0.08 1 33 499 15 THR H H 8.112 0.01 1 34 499 15 THR N N 109.947 0.08 1 35 500 16 PHE H H 7.839 0.01 1 36 500 16 PHE N N 115.987 0.08 1 37 501 17 HIS H H 8.747 0.01 1 38 501 17 HIS N N 119.168 0.08 1 39 502 18 LYS H H 8.237 0.01 1 40 502 18 LYS N N 121.242 0.08 1 41 503 19 LYS H H 8.713 0.01 1 42 503 19 LYS N N 125.43 0.08 1 43 504 20 HIS H H 9.065 0.01 1 44 504 20 HIS N N 128.416 0.08 1 45 505 21 GLU H H 8.561 0.01 1 46 505 21 GLU N N 129.745 0.08 1 47 507 23 GLY H H 8.127 0.01 1 48 507 23 GLY N N 105.628 0.08 1 49 508 24 HIS H H 7.438 0.01 1 50 508 24 HIS N N 117.461 0.08 1 51 509 25 MET H H 8.887 0.01 1 52 509 25 MET N N 119.157 0.08 1 53 510 26 LEU H H 8.877 0.01 1 54 510 26 LEU N N 122.899 0.08 1 55 511 27 ASN H H 9.461 0.01 1 56 511 27 ASN HD22 H 8.464 0.01 1 57 511 27 ASN N N 119.359 0.08 1 58 511 27 ASN ND2 N 133.86 0.08 1 59 512 28 CYS H H 8.438 0.01 1 60 512 28 CYS N N 121.184 0.08 1 61 513 29 THR H H 8.297 0.01 1 62 513 29 THR N N 115.065 0.08 1 63 514 30 CYS H H 8.532 0.01 1 64 514 30 CYS N N 122.223 0.08 1 65 515 31 PHE H H 9.116 0.01 1 66 515 31 PHE N N 130.045 0.08 1 67 516 32 GLY H H 9.162 0.01 1 68 516 32 GLY N N 107.566 0.08 1 69 517 33 GLN H H 8.821 0.01 1 70 517 33 GLN HE21 H 6.693 0.01 2 71 517 33 GLN HE22 H 7.571 0.01 2 72 517 33 GLN N N 123.228 0.08 1 73 517 33 GLN NE2 N 111.157 0.08 1 74 518 34 GLY H H 9.13 0.01 1 75 518 34 GLY N N 108.548 0.08 1 76 519 35 ARG H H 7.549 0.01 1 77 519 35 ARG N N 118.099 0.08 1 78 520 36 GLY H H 9.779 0.01 1 79 520 36 GLY N N 116.078 0.08 1 80 521 37 ARG H H 8.853 0.01 1 81 521 37 ARG N N 118.809 0.08 1 82 522 38 TRP H H 8.456 0.01 1 83 522 38 TRP HE1 H 10.379 0.01 1 84 522 38 TRP N N 124.041 0.08 1 85 522 38 TRP NE1 N 131.071 0.08 1 86 523 39 LYS H H 8.384 0.01 1 87 523 39 LYS N N 118.505 0.08 1 88 524 40 CYS H H 8.816 0.01 1 89 524 40 CYS N N 120.128 0.08 1 90 525 41 ASP H H 9.079 0.01 1 91 525 41 ASP N N 123.103 0.08 1 92 527 43 VAL H H 8.033 0.01 1 93 527 43 VAL N N 122.241 0.08 1 94 528 44 ASP H H 8.622 0.01 1 95 528 44 ASP N N 126.197 0.08 1 96 529 45 GLN H H 7.828 0.01 1 97 529 45 GLN N N 120.516 0.08 1 98 530 46 CYS H H 9.181 0.01 1 99 530 46 CYS N N 116.499 0.08 1 100 531 47 GLN H H 9.037 0.01 1 101 531 47 GLN HE21 H 6.699 0.01 2 102 531 47 GLN HE22 H 6.772 0.01 2 103 531 47 GLN N N 123.459 0.08 1 104 531 47 GLN NE2 N 112.416 0.08 1 105 532 48 ASP H H 8.009 0.01 1 106 532 48 ASP N N 126.506 0.08 1 107 533 49 SER H H 7.775 0.01 1 108 533 49 SER N N 121.895 0.08 1 109 534 50 GLU H H 8.719 0.01 1 110 534 50 GLU N N 121.825 0.08 1 111 535 51 THR H H 7.626 0.01 1 112 535 51 THR N N 106.008 0.08 1 113 536 52 GLY H H 8.087 0.01 1 114 536 52 GLY N N 111.473 0.08 1 115 537 53 THR H H 7.428 0.01 1 116 537 53 THR N N 118.798 0.083 1 117 538 54 PHE H H 8.066 0.01 1 118 538 54 PHE N N 123.132 0.08 1 119 539 55 TYR H H 8.987 0.01 1 120 539 55 TYR N N 121.052 0.08 1 121 540 56 GLN H H 9.099 0.01 1 122 540 56 GLN N N 119.37 0.08 1 123 541 57 ILE H H 8.749 0.01 1 124 541 57 ILE N N 121.34 0.08 1 125 542 58 GLY H H 8.783 0.01 1 126 542 58 GLY N N 116.657 0.08 1 127 543 59 ASP H H 8.335 0.01 1 128 543 59 ASP N N 121.822 0.08 1 129 544 60 SER H H 8.227 0.01 1 130 544 60 SER N N 111.734 0.08 1 131 545 61 TRP H H 8.278 0.01 1 132 545 61 TRP HE1 H 9.599 0.01 1 133 545 61 TRP N N 122.135 0.08 1 134 545 61 TRP NE1 N 128.367 0.08 1 135 546 62 GLU H H 8.502 0.01 1 136 546 62 GLU N N 119.607 0.08 1 137 547 63 LYS H H 8.419 0.01 1 138 547 63 LYS N N 119.877 0.08 1 139 548 64 TYR H H 8.933 0.01 1 140 548 64 TYR N N 122.932 0.08 1 141 549 65 VAL H H 8.973 0.01 1 142 549 65 VAL N N 124.125 0.08 1 143 551 67 GLY H H 8.476 0.01 1 144 551 67 GLY N N 103.068 0.08 1 145 552 68 VAL H H 7.863 0.01 1 146 552 68 VAL N N 122.948 0.08 1 147 553 69 ARG H H 8.529 0.01 1 148 553 69 ARG N N 127.679 0.08 1 149 554 70 TYR H H 9.439 0.01 1 150 554 70 TYR N N 126.212 0.08 1 151 555 71 GLN H H 8.928 0.01 1 152 555 71 GLN HE21 H 6.841 0.01 1 153 555 71 GLN HE22 H 7.393 0.01 1 154 555 71 GLN N N 118.973 0.08 1 155 555 71 GLN NE2 N 111.665 0.08 1 156 556 72 CYS H H 9.194 0.01 1 157 556 72 CYS N N 127.163 0.08 1 158 557 73 TYR H H 8.161 0.01 1 159 557 73 TYR N N 120.429 0.08 1 160 558 74 CYS H H 7.643 0.01 1 161 558 74 CYS N N 121.424 0.08 1 162 566 82 TRP H H 8.997 0.01 1 163 566 82 TRP HE1 H 9.818 0.01 1 164 566 82 TRP N N 128.561 0.08 1 165 566 82 TRP NE1 N 131.267 0.08 1 166 567 83 HIS H H 8.336 0.01 1 167 567 83 HIS N N 113.795 0.08 1 168 569 85 GLN H H 8.996 0.01 1 169 569 85 GLN N N 120.514 0.08 1 170 571 87 LEU H H 8.411 0.01 1 171 571 87 LEU N N 124.999 0.08 1 172 572 88 GLN H H 7.915 0.01 1 173 572 88 GLN N N 126.913 0.08 1 stop_ save_