data_25313 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; FBP28 WW2 mutant Y438R DNDC ; _BMRB_accession_number 25313 _BMRB_flat_file_name bmr25313.str _Entry_type original _Submission_date 2014-11-04 _Accession_date 2014-11-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J. . 2 Scheraga Harold . . 3 Sunol David . . 4 Todorovski Toni . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-25 update BMRB 'update entry citation' 2014-11-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25309 'FBP28 WW2 mutant Y438R' 25310 'FBP28 WW2 mutant Y446L' 25311 'FBP28 WW2 mutant W457F' 25314 'FBP28 WW2 mutant Y238R L453A DNDC' 25315 'FBP28 WW2 mutant Y438R DN' stop_ _Original_release_date 2015-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25489078 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Rui . . 2 Maisuradze Gia G. . 3 Sunol David . . 4 Todorovski Toni . . 5 Macias Maria J. . 6 Xiao Yi . . 7 Scheraga Harold . . 8 Czaplewski Cezary . . 9 Liwo Adam . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 111 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18243 _Page_last 18248 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FBP28 WW2 mutant Y438R DNDC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3459.745 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; SEWTERKTADGKTYYYNNRT LESTWEKP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 433 SER 2 434 GLU 3 435 TRP 4 436 THR 5 437 GLU 6 438 ARG 7 439 LYS 8 440 THR 9 441 ALA 10 442 ASP 11 443 GLY 12 444 LYS 13 445 THR 14 446 TYR 15 447 TYR 16 448 TYR 17 449 ASN 18 450 ASN 19 451 ARG 20 452 THR 21 453 LEU 22 454 GLU 23 455 SER 24 456 THR 25 457 TRP 26 458 GLU 27 459 LYS 28 460 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 25309 entity 100.00 37 100.00 100.00 3.35e-10 BMRB 25315 entity 100.00 32 100.00 100.00 5.25e-10 PDB 2MW9 "Nmr Structure Of Fbp28 Ww2 Y438r Mutant" 100.00 37 100.00 100.00 3.35e-10 PDB 2MWD "Nmr Structure Of Fbp28 Ww2 Mutant Y438r Dndc" 100.00 28 100.00 100.00 7.01e-10 PDB 2MWF "Nmr Structure Of Fbp28 Ww2 Mutant Y438r Dn" 96.43 32 100.00 100.00 2.17e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'house mouse' 10090 Eukaryota Metazoa Mus musculus 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 $entity 'recombinant technology' . Escherichia coli . pGAT2 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 $entity 0.7 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 pH 6.5 . pH pressure 1 . atm temperature 285 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 433 1 SER HA H 4.364 0.020 1 2 433 1 SER HB2 H 3.819 0.020 2 3 433 1 SER HB3 H 3.705 0.020 2 4 434 2 GLU H H 8.795 0.020 1 5 434 2 GLU HA H 4.011 0.020 1 6 434 2 GLU HB2 H 1.686 0.020 2 7 434 2 GLU HB3 H 1.632 0.020 2 8 434 2 GLU HG2 H 1.784 0.020 2 9 435 3 TRP H H 7.984 0.020 1 10 435 3 TRP HA H 5.038 0.020 1 11 435 3 TRP HB2 H 2.886 0.020 2 12 435 3 TRP HB3 H 2.760 0.020 2 13 435 3 TRP HD1 H 7.033 0.020 1 14 435 3 TRP HE1 H 10.075 0.020 1 15 435 3 TRP HE3 H 7.079 0.020 1 16 435 3 TRP HZ2 H 7.264 0.020 1 17 435 3 TRP HZ3 H 6.720 0.020 1 18 435 3 TRP HH2 H 6.824 0.020 1 19 436 4 THR H H 9.444 0.020 1 20 436 4 THR HA H 4.520 0.020 1 21 436 4 THR HB H 3.899 0.020 1 22 436 4 THR HG2 H 1.084 0.020 1 23 437 5 GLU H H 8.548 0.020 1 24 437 5 GLU HA H 4.073 0.020 1 25 437 5 GLU HB2 H 1.714 0.020 2 26 437 5 GLU HB3 H 1.637 0.020 2 27 437 5 GLU HG2 H 1.754 0.020 2 28 438 6 ARG H H 8.503 0.020 1 29 438 6 ARG HA H 4.159 0.020 1 30 438 6 ARG HB2 H 1.072 0.020 2 31 438 6 ARG HB3 H -0.245 0.020 2 32 439 7 LYS H H 7.837 0.020 1 33 439 7 LYS HA H 5.303 0.020 1 34 439 7 LYS HB2 H 1.437 0.020 2 35 439 7 LYS HB3 H 1.385 0.020 2 36 439 7 LYS HG2 H 1.328 0.020 2 37 439 7 LYS HG3 H 1.100 0.020 2 38 439 7 LYS HD2 H 1.251 0.020 2 39 439 7 LYS HE2 H 2.653 0.020 2 40 440 8 THR H H 9.139 0.020 1 41 440 8 THR HA H 4.632 0.020 1 42 440 8 THR HB H 4.448 0.020 1 43 440 8 THR HG2 H 1.319 0.020 1 44 441 9 ALA H H 9.083 0.020 1 45 441 9 ALA HA H 3.971 0.020 1 46 441 9 ALA HB H 1.272 0.020 1 47 442 10 ASP H H 7.870 0.020 1 48 442 10 ASP HA H 4.470 0.020 1 49 442 10 ASP HB2 H 2.638 0.020 2 50 442 10 ASP HB3 H 2.443 0.020 2 51 443 11 GLY H H 7.785 0.020 1 52 443 11 GLY HA2 H 3.425 0.020 2 53 443 11 GLY HA3 H 3.975 0.020 2 54 444 12 LYS H H 7.816 0.020 1 55 444 12 LYS HA H 4.360 0.020 1 56 444 12 LYS HB2 H 1.829 0.020 2 57 444 12 LYS HB3 H 1.350 0.020 2 58 444 12 LYS HG2 H 1.258 0.020 2 59 444 12 LYS HG3 H 1.186 0.020 2 60 444 12 LYS HD2 H 1.150 0.020 2 61 444 12 LYS HE2 H 2.556 0.020 2 62 445 13 THR H H 8.623 0.020 1 63 445 13 THR HA H 4.697 0.020 1 64 445 13 THR HB H 3.916 0.020 1 65 445 13 THR HG2 H 0.722 0.020 1 66 446 14 TYR H H 8.534 0.020 1 67 446 14 TYR HA H 4.358 0.020 1 68 446 14 TYR HB2 H 2.401 0.020 2 69 446 14 TYR HB3 H 2.134 0.020 2 70 446 14 TYR HD2 H 6.568 0.020 3 71 446 14 TYR HE2 H 6.169 0.020 3 72 447 15 TYR H H 8.718 0.020 1 73 447 15 TYR HA H 4.860 0.020 1 74 447 15 TYR HB2 H 2.505 0.020 2 75 447 15 TYR HB3 H 2.403 0.020 2 76 447 15 TYR HD2 H 6.543 0.020 3 77 447 15 TYR HE2 H 6.481 0.020 3 78 448 16 TYR H H 9.129 0.020 1 79 448 16 TYR HA H 5.295 0.020 1 80 448 16 TYR HB2 H 2.426 0.020 2 81 448 16 TYR HB3 H 2.520 0.020 2 82 448 16 TYR HD2 H 6.708 0.020 3 83 448 16 TYR HE2 H 6.395 0.020 3 84 449 17 ASN H H 8.091 0.020 1 85 449 17 ASN HA H 3.598 0.020 1 86 449 17 ASN HB2 H 2.140 0.020 2 87 449 17 ASN HB3 H 0.029 0.020 2 88 449 17 ASN HD21 H 6.921 0.020 2 89 449 17 ASN HD22 H 4.370 0.020 2 90 450 18 ASN H H 8.311 0.020 1 91 450 18 ASN HA H 3.967 0.020 1 92 450 18 ASN HB2 H 2.544 0.020 2 93 450 18 ASN HB3 H 2.498 0.020 2 94 450 18 ASN HD21 H 7.146 0.020 2 95 450 18 ASN HD22 H 6.905 0.020 2 96 451 19 ARG H H 8.323 0.020 1 97 451 19 ARG HA H 4.066 0.020 1 98 451 19 ARG HB2 H 1.699 0.020 2 99 451 19 ARG HB3 H 1.436 0.020 2 100 451 19 ARG HG2 H 1.263 0.020 2 101 451 19 ARG HG3 H 1.075 0.020 2 102 451 19 ARG HD2 H 3.023 0.020 2 103 451 19 ARG HD3 H 2.799 0.020 2 104 451 19 ARG HE H 7.633 0.020 1 105 452 20 THR H H 7.670 0.020 1 106 452 20 THR HA H 3.803 0.020 1 107 452 20 THR HB H 3.983 0.020 1 108 452 20 THR HG2 H 0.716 0.020 1 109 453 21 LEU H H 7.711 0.020 1 110 453 21 LEU HA H 3.513 0.020 1 111 453 21 LEU HB2 H 1.860 0.020 2 112 453 21 LEU HB3 H 1.519 0.020 2 113 453 21 LEU HG H 1.067 0.020 1 114 453 21 LEU HD1 H 0.635 0.020 2 115 453 21 LEU HD2 H 0.561 0.020 2 116 454 22 GLU H H 6.934 0.020 1 117 454 22 GLU HA H 4.100 0.020 1 118 454 22 GLU HB2 H 1.752 0.020 2 119 454 22 GLU HB3 H 1.525 0.020 2 120 454 22 GLU HG2 H 2.015 0.020 2 121 454 22 GLU HG3 H 1.904 0.020 2 122 455 23 SER H H 8.254 0.020 1 123 455 23 SER HA H 5.784 0.020 1 124 455 23 SER HB2 H 3.454 0.020 2 125 456 24 THR H H 9.204 0.020 1 126 456 24 THR HA H 4.538 0.020 1 127 456 24 THR HB H 4.002 0.020 1 128 456 24 THR HG2 H 0.820 0.020 1 129 457 25 TRP H H 8.322 0.020 1 130 457 25 TRP HA H 4.719 0.020 1 131 457 25 TRP HB2 H 3.443 0.020 2 132 457 25 TRP HB3 H 2.941 0.020 2 133 457 25 TRP HD1 H 7.167 0.020 1 134 457 25 TRP HE1 H 9.888 0.020 1 135 457 25 TRP HE3 H 7.856 0.020 1 136 457 25 TRP HZ2 H 7.091 0.020 1 137 457 25 TRP HZ3 H 6.676 0.020 1 138 457 25 TRP HH2 H 6.824 0.020 1 139 458 26 GLU H H 7.805 0.020 1 140 458 26 GLU HA H 4.217 0.020 1 141 458 26 GLU HB2 H 1.593 0.020 2 142 458 26 GLU HB3 H 1.542 0.020 2 143 458 26 GLU HG2 H 1.939 0.020 2 144 459 27 LYS H H 8.007 0.020 1 145 459 27 LYS HA H 2.627 0.020 1 146 459 27 LYS HB2 H 1.246 0.020 2 147 459 27 LYS HB3 H 1.157 0.020 2 148 459 27 LYS HG2 H 1.021 0.020 2 149 459 27 LYS HD2 H 0.859 0.020 2 150 459 27 LYS HD3 H 0.548 0.020 2 151 460 28 PRO HA H 3.568 0.020 1 152 460 28 PRO HB2 H 1.041 0.020 2 153 460 28 PRO HB3 H 0.933 0.020 2 154 460 28 PRO HG2 H 0.474 0.020 2 155 460 28 PRO HG3 H 0.186 0.020 2 156 460 28 PRO HD2 H 2.388 0.020 2 157 460 28 PRO HD3 H 2.115 0.020 2 stop_ save_