data_30734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR-driven structure of KRAS4B-GTP homodimer on a lipid bilayer nanodisc ; _BMRB_accession_number 30734 _BMRB_flat_file_name bmr30734.str _Entry_type original _Submission_date 2020-03-10 _Accession_date 2020-03-10 _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 Lee K. . . 2 Fang Z. . . 3 Enomoto M. . . 4 Gasmi-Seabrook G. M. . 5 Zheng L. . . 6 Marshall C. B. . 7 Ikura M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 46 "13C chemical shifts" 31 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-08 original BMRB . stop_ _Original_release_date 2020-04-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Two Distinct Structures of Membrane-associated Homodimers of GTP- and GDP-bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32227412 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee K. Y. . 2 Fang Z. . . 3 Enomoto M. . . 4 Seabrook G. G. . 5 Zheng L. . . 6 Koide S. . . 7 Ikura M. . . 8 Marshall C. B. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume . _Journal_issue . _Journal_ASTM ACIEAY _Journal_ISSN 1521-3773 _Journal_CSD 0179 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Apolipoprotein A-I, GTPase KRas' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_2, 1' $entity_2 'entity_2, 2' $entity_2 'entity_3, 1' $entity_PCW 'entity_3, 2' $entity_PCW 'entity_3, 3' $entity_PCW 'entity_3, 4' $entity_PCW 'entity_3, 5' $entity_PCW 'entity_3, 6' $entity_PCW 'entity_3, 7' $entity_PCW 'entity_3, 8' $entity_PCW 'entity_3, 9' $entity_PCW 'entity_3, 10' $entity_PCW 'entity_3, 11' $entity_PCW 'entity_3, 12' $entity_PCW 'entity_3, 13' $entity_PCW 'entity_3, 14' $entity_PCW 'entity_3, 15' $entity_PCW 'entity_3, 16' $entity_PCW 'entity_3, 17' $entity_PCW 'entity_3, 18' $entity_PCW 'entity_3, 19' $entity_PCW 'entity_3, 20' $entity_PCW 'entity_3, 21' $entity_PCW 'entity_3, 22' $entity_PCW 'entity_3, 23' $entity_PCW 'entity_3, 24' $entity_PCW 'entity_3, 25' $entity_PCW 'entity_3, 26' $entity_PCW 'entity_3, 27' $entity_PCW 'entity_3, 28' $entity_PCW 'entity_3, 29' $entity_PCW 'entity_3, 30' $entity_PCW 'entity_3, 31' $entity_PCW 'entity_3, 32' $entity_PCW 'entity_3, 33' $entity_PCW 'entity_3, 34' $entity_PCW 'entity_3, 35' $entity_PCW 'entity_3, 36' $entity_PCW 'entity_3, 37' $entity_PCW 'entity_3, 38' $entity_PCW 'entity_3, 39' $entity_PCW 'entity_3, 40' $entity_PCW 'entity_3, 41' $entity_PCW 'entity_3, 42' $entity_PCW 'entity_3, 43' $entity_PCW 'entity_3, 44' $entity_PCW 'entity_3, 45' $entity_PCW 'entity_3, 46' $entity_PCW 'entity_3, 47' $entity_PCW 'entity_3, 48' $entity_PCW 'entity_3, 49' $entity_PCW 'entity_3, 50' $entity_PCW 'entity_3, 51' $entity_PCW 'entity_3, 52' $entity_PCW 'entity_3, 53' $entity_PCW 'entity_3, 54' $entity_PCW 'entity_3, 55' $entity_PCW 'entity_3, 56' $entity_PCW 'entity_3, 57' $entity_PCW 'entity_3, 58' $entity_PCW 'entity_3, 59' $entity_PCW 'entity_3, 60' $entity_PCW 'entity_3, 61' $entity_PCW 'entity_3, 62' $entity_PCW 'entity_3, 63' $entity_PCW 'entity_3, 64' $entity_PCW 'entity_4, 1' $entity_17F 'entity_4, 2' $entity_17F 'entity_4, 3' $entity_17F 'entity_4, 4' $entity_17F 'entity_4, 5' $entity_17F 'entity_4, 6' $entity_17F 'entity_4, 7' $entity_17F 'entity_4, 8' $entity_17F 'entity_4, 9' $entity_17F 'entity_4, 10' $entity_17F 'entity_4, 11' $entity_17F 'entity_4, 12' $entity_17F 'entity_4, 13' $entity_17F 'entity_4, 14' $entity_17F 'entity_4, 15' $entity_17F 'entity_4, 16' $entity_17F 'entity_5, 1' $entity_GSP 'entity_5, 2' $entity_GSP 'entity_6, 1' $entity_MG 'entity_6, 2' $entity_MG stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 23234.295 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 200 _Mol_residue_sequence ; GPLKLLDNWDSVTSTFSKLR EQLGPVTQEFWDNLEKETEG LRQEMSKDLEEVKAKVQPYL DDFQKKWQEEMELYRQKVEP LRAELQEGARQKLHELQEKL SPLGEEMRDRARAHVDALRT HLAPYSDELRQRLAARLEAL KENGGARLAEYHAKATEHLS TLSEKAKPALEDLRQGLLPV LESFKVSFLSALEEYTKKLN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 LYS 5 LEU 6 LEU 7 ASP 8 ASN 9 TRP 10 ASP 11 SER 12 VAL 13 THR 14 SER 15 THR 16 PHE 17 SER 18 LYS 19 LEU 20 ARG 21 GLU 22 GLN 23 LEU 24 GLY 25 PRO 26 VAL 27 THR 28 GLN 29 GLU 30 PHE 31 TRP 32 ASP 33 ASN 34 LEU 35 GLU 36 LYS 37 GLU 38 THR 39 GLU 40 GLY 41 LEU 42 ARG 43 GLN 44 GLU 45 MET 46 SER 47 LYS 48 ASP 49 LEU 50 GLU 51 GLU 52 VAL 53 LYS 54 ALA 55 LYS 56 VAL 57 GLN 58 PRO 59 TYR 60 LEU 61 ASP 62 ASP 63 PHE 64 GLN 65 LYS 66 LYS 67 TRP 68 GLN 69 GLU 70 GLU 71 MET 72 GLU 73 LEU 74 TYR 75 ARG 76 GLN 77 LYS 78 VAL 79 GLU 80 PRO 81 LEU 82 ARG 83 ALA 84 GLU 85 LEU 86 GLN 87 GLU 88 GLY 89 ALA 90 ARG 91 GLN 92 LYS 93 LEU 94 HIS 95 GLU 96 LEU 97 GLN 98 GLU 99 LYS 100 LEU 101 SER 102 PRO 103 LEU 104 GLY 105 GLU 106 GLU 107 MET 108 ARG 109 ASP 110 ARG 111 ALA 112 ARG 113 ALA 114 HIS 115 VAL 116 ASP 117 ALA 118 LEU 119 ARG 120 THR 121 HIS 122 LEU 123 ALA 124 PRO 125 TYR 126 SER 127 ASP 128 GLU 129 LEU 130 ARG 131 GLN 132 ARG 133 LEU 134 ALA 135 ALA 136 ARG 137 LEU 138 GLU 139 ALA 140 LEU 141 LYS 142 GLU 143 ASN 144 GLY 145 GLY 146 ALA 147 ARG 148 LEU 149 ALA 150 GLU 151 TYR 152 HIS 153 ALA 154 LYS 155 ALA 156 THR 157 GLU 158 HIS 159 LEU 160 SER 161 THR 162 LEU 163 SER 164 GLU 165 LYS 166 ALA 167 LYS 168 PRO 169 ALA 170 LEU 171 GLU 172 ASP 173 LEU 174 ARG 175 GLN 176 GLY 177 LEU 178 LEU 179 PRO 180 VAL 181 LEU 182 GLU 183 SER 184 PHE 185 LYS 186 VAL 187 SER 188 PHE 189 LEU 190 SER 191 ALA 192 LEU 193 GLU 194 GLU 195 TYR 196 THR 197 LYS 198 LYS 199 LEU 200 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 21130.037 _Mol_thiol_state . _Details . _Residue_count 185 _Mol_residue_sequence ; STEYKLVVVGADGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEKMSKDGKKKKKK SKTKC ; loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 GLU 4 TYR 5 LYS 6 LEU 7 VAL 8 VAL 9 VAL 10 GLY 11 ALA 12 ASP 13 GLY 14 VAL 15 GLY 16 LYS 17 SER 18 ALA 19 LEU 20 THR 21 ILE 22 GLN 23 LEU 24 ILE 25 GLN 26 ASN 27 HIS 28 PHE 29 VAL 30 ASP 31 GLU 32 TYR 33 ASP 34 PRO 35 THR 36 ILE 37 GLU 38 ASP 39 SER 40 TYR 41 ARG 42 LYS 43 GLN 44 VAL 45 VAL 46 ILE 47 ASP 48 GLY 49 GLU 50 THR 51 CYS 52 LEU 53 LEU 54 ASP 55 ILE 56 LEU 57 ASP 58 THR 59 ALA 60 GLY 61 GLN 62 GLU 63 GLU 64 TYR 65 SER 66 ALA 67 MET 68 ARG 69 ASP 70 GLN 71 TYR 72 MET 73 ARG 74 THR 75 GLY 76 GLU 77 GLY 78 PHE 79 LEU 80 CYS 81 VAL 82 PHE 83 ALA 84 ILE 85 ASN 86 ASN 87 THR 88 LYS 89 SER 90 PHE 91 GLU 92 ASP 93 ILE 94 HIS 95 HIS 96 TYR 97 ARG 98 GLU 99 GLN 100 ILE 101 LYS 102 ARG 103 VAL 104 LYS 105 ASP 106 SER 107 GLU 108 ASP 109 VAL 110 PRO 111 MET 112 VAL 113 LEU 114 VAL 115 GLY 116 ASN 117 LYS 118 CYS 119 ASP 120 LEU 121 PRO 122 SER 123 ARG 124 THR 125 VAL 126 ASP 127 THR 128 LYS 129 GLN 130 ALA 131 GLN 132 ASP 133 LEU 134 ALA 135 ARG 136 SER 137 TYR 138 GLY 139 ILE 140 PRO 141 PHE 142 ILE 143 GLU 144 THR 145 SER 146 ALA 147 LYS 148 THR 149 ARG 150 GLN 151 GLY 152 VAL 153 ASP 154 ASP 155 ALA 156 PHE 157 TYR 158 THR 159 LEU 160 VAL 161 ARG 162 GLU 163 ILE 164 ARG 165 LYS 166 HIS 167 LYS 168 GLU 169 LYS 170 MET 171 SER 172 LYS 173 ASP 174 GLY 175 LYS 176 LYS 177 LYS 178 LYS 179 LYS 180 LYS 181 SER 182 LYS 183 THR 184 LYS 185 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PCW _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PCW (1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE)" _BMRB_code PCW _PDB_code PCW _Molecular_mass 787.121 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? C46 C46 C . 0 . ? C47 C47 C . 0 . ? C48 C48 C . 0 . ? N N N . 1 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O11 O11 O . 0 . ? O31 O31 O . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O4P O4P O . 0 . ? P P P . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H271 H271 H . 0 . ? H272 H272 H . 0 . ? H281 H281 H . 0 . ? H282 H282 H . 0 . ? H283 H283 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H341 H341 H . 0 . ? H342 H342 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? H361 H361 H . 0 . ? H362 H362 H . 0 . ? H371 H371 H . 0 . ? H372 H372 H . 0 . ? H381 H381 H . 0 . ? H382 H382 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H411 H411 H . 0 . ? H412 H412 H . 0 . ? H421 H421 H . 0 . ? H422 H422 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H441 H441 H . 0 . ? H442 H442 H . 0 . ? H451 H451 H . 0 . ? H452 H452 H . 0 . ? H461 H461 H . 0 . ? H462 H462 H . 0 . ? H471 H471 H . 0 . ? H472 H472 H . 0 . ? H481 H481 H . 0 . ? H482 H482 H . 0 . ? H483 H483 H . 0 . ? H1P H1P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O3P ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 O3 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 O4P ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 N ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING C7 N ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? SING C8 N ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C11 C12 ? ? SING C11 O3 ? ? DOUB C11 O11 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 C19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? DOUB C19 C20 ? ? SING C19 H19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 C22 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C22 C23 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C24 C25 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C25 C26 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C26 C27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C27 C28 ? ? SING C27 H271 ? ? SING C27 H272 ? ? SING C28 H281 ? ? SING C28 H282 ? ? SING C28 H283 ? ? SING C31 C32 ? ? SING C31 O2 ? ? DOUB C31 O31 ? ? SING C32 C33 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C33 C34 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C34 C35 ? ? SING C34 H341 ? ? SING C34 H342 ? ? SING C35 C36 ? ? SING C35 H351 ? ? SING C35 H352 ? ? SING C36 C37 ? ? SING C36 H361 ? ? SING C36 H362 ? ? SING C37 C38 ? ? SING C37 H371 ? ? SING C37 H372 ? ? SING C38 C39 ? ? SING C38 H381 ? ? SING C38 H382 ? ? DOUB C39 C40 ? ? SING C39 H39 ? ? SING C40 C41 ? ? SING C40 H40 ? ? SING C41 C42 ? ? SING C41 H411 ? ? SING C41 H412 ? ? SING C42 C43 ? ? SING C42 H421 ? ? SING C42 H422 ? ? SING C43 C44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING C44 C45 ? ? SING C44 H441 ? ? SING C44 H442 ? ? SING C45 C46 ? ? SING C45 H451 ? ? SING C45 H452 ? ? SING C46 C47 ? ? SING C46 H461 ? ? SING C46 H462 ? ? SING C47 C48 ? ? SING C47 H471 ? ? SING C47 H472 ? ? SING C48 H481 ? ? SING C48 H482 ? ? SING C48 H483 ? ? SING O1P P ? ? SING O1P H1P ? ? DOUB O2P P ? ? SING O3P P ? ? SING O4P P ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_17F _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_17F (O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine)" _BMRB_code 17F _PDB_code 17F _Molecular_mass 788.043 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? P1 P1 P . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? O8 O8 O . 0 . ? C9 C9 C . 0 . ? O9 O9 O . 0 . ? C10 C10 C . 0 . ? O10 O10 O . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C1X C1X C . 0 . ? C1Y C1Y C . 0 . ? C1Z C1Z C . 0 . ? C2X C2X C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? HO5 HO5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H10 H10 H . 0 . ? H10A H10A H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H64 H64 H . 0 . ? H65 H65 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 0 . ? H68 H68 H . 0 . ? H69 H69 H . 0 . ? H70 H70 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H74 H74 H . 0 . ? H75 H75 H . 0 . ? H76 H76 H . 0 . ? H77 H77 H . 0 . ? H78 H78 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O3 ? ? SING N1 C2 ? ? DOUB O1 P1 ? ? SING P1 O6 ? ? SING C2 C1 ? ? SING O2 P1 ? ? SING C3 C2 ? ? SING C3 O5 ? ? SING O3 P1 ? ? SING C4 C5 ? ? DOUB O4 C3 ? ? SING C5 C6 ? ? SING C5 O9 ? ? SING C6 O7 ? ? SING O6 C4 ? ? SING C7 C8 ? ? SING O7 C7 ? ? SING C8 C9 ? ? DOUB O8 C7 ? ? SING C9 C10 ? ? SING O9 C17 ? ? SING C10 C11 ? ? SING C11 C12 ? ? SING C12 C1X ? ? DOUB C17 O10 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C1Y ? ? SING C1Y C1Z ? ? SING C1X C2X ? ? SING C2X C21 ? ? DOUB C21 C22 ? ? SING C22 C23 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C25 C26 ? ? SING C26 C27 ? ? SING C27 C28 ? ? SING C28 C29 ? ? SING C29 C30 ? ? SING C1Z C31 ? ? SING C31 C32 ? ? SING C32 C33 ? ? DOUB C33 C34 ? ? SING C34 C35 ? ? SING C35 C36 ? ? SING C36 C37 ? ? SING C37 C38 ? ? SING C38 C39 ? ? SING C39 C40 ? ? SING C40 C41 ? ? SING C41 C42 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING N1 HN1 ? ? SING N1 HN1A ? ? SING C2 H2 ? ? SING O2 HO2 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING O5 HO5 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING C10 H10 ? ? SING C10 H10A ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C20 H20A ? ? SING C1X H29 ? ? SING C1X H30 ? ? SING C1Y H31 ? ? SING C1Y H32 ? ? SING C1Z H33 ? ? SING C1Z H34 ? ? SING C2X H35 ? ? SING C2X H36 ? ? SING C21 H37 ? ? SING C22 H38 ? ? SING C23 H39 ? ? SING C23 H40 ? ? SING C24 H41 ? ? SING C24 H42 ? ? SING C25 H43 ? ? SING C25 H44 ? ? SING C26 H45 ? ? SING C26 H46 ? ? SING C27 H47 ? ? SING C27 H48 ? ? SING C28 H49 ? ? SING C28 H50 ? ? SING C29 H51 ? ? SING C29 H52 ? ? SING C30 H53 ? ? SING C30 H54 ? ? SING C30 H55 ? ? SING C31 H56 ? ? SING C31 H57 ? ? SING C32 H58 ? ? SING C32 H59 ? ? SING C33 H60 ? ? SING C34 H61 ? ? SING C35 H62 ? ? SING C35 H63 ? ? SING C36 H64 ? ? SING C36 H65 ? ? SING C37 H66 ? ? SING C37 H67 ? ? SING C38 H68 ? ? SING C38 H69 ? ? SING C39 H70 ? ? SING C39 H71 ? ? SING C40 H72 ? ? SING C40 H73 ? ? SING C41 H74 ? ? SING C41 H75 ? ? SING C42 H76 ? ? SING C42 H77 ? ? SING C42 H78 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GSP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_GSP (5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE)" _BMRB_code GSP _PDB_code GSP _Molecular_mass 539.246 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O3B O3B O . 0 . ? S1G S1G S . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING PG O3B ? ? DOUB PG S1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING O3B PB ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens APOA1 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'KRAS, KRAS2, RASK2' 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_1 'recombinant technology' . . . K-12 . $entity_2 'recombinant technology' . . . K-12 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '80 uM ILV 13C-methyl; Lys 15N-amide KRAS4B, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 80 uM '[ILV 13C-methyl; Lys 15N-amide]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C TROSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 100 . mM pH 7.4 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 internal direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C TROSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_2, 1' _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 5 5 LYS H H 8.9747 . 1 2 5 5 LYS N N 123.6044 . 1 3 6 6 LEU HD1 H 0.7630 . 2 4 6 6 LEU CD1 C 23.6615 . 2 5 8 8 VAL HG2 H 0.7528 . 2 6 8 8 VAL CG1 C 17.2218 . 2 7 14 14 VAL HG2 H 0.9725 . 2 8 14 14 VAL CG1 C 19.0261 . 2 9 19 19 LEU HD1 H 0.4104 . 2 10 19 19 LEU HD2 H 0.5804 . 2 11 19 19 LEU CD1 C 23.6342 . 2 12 19 19 LEU CD2 C 22.3790 . 2 13 21 21 ILE HD1 H 0.4182 . 1 14 21 21 ILE CD1 C 8.2851 . 1 15 23 23 LEU HD1 H -0.4770 . 2 16 23 23 LEU CD1 C 21.1380 . 2 17 24 24 ILE HD1 H 0.2691 . 1 18 24 24 ILE CD1 C 7.8107 . 1 19 36 36 ILE HD1 H 0.5397 . 1 20 36 36 ILE CD1 C 9.9441 . 1 21 42 42 LYS H H 8.5522 . 1 22 42 42 LYS N N 122.7551 . 1 23 44 44 VAL HG1 H 0.5353 . 2 24 44 44 VAL CG1 C 16.9621 . 2 25 45 45 VAL HG1 H 0.4379 . 2 26 45 45 VAL CG1 C 17.7963 . 2 27 46 46 ILE HD1 H 0.2525 . 1 28 46 46 ILE CD1 C 12.2953 . 1 29 55 55 ILE HD1 H 0.3369 . 1 30 55 55 ILE CD1 C 12.2715 . 1 31 56 56 LEU HD1 H 0.5372 . 2 32 56 56 LEU CD1 C 23.5842 . 2 33 79 79 LEU HD1 H -0.1312 . 2 34 79 79 LEU HD2 H -0.0150 . 2 35 79 79 LEU CD1 C 21.7667 . 2 36 79 79 LEU CD2 C 22.4394 . 2 37 81 81 VAL HG2 H 0.4663 . 2 38 81 81 VAL CG2 C 18.7160 . 2 39 84 84 ILE HD1 H 0.5865 . 1 40 84 84 ILE CD1 C 12.3923 . 1 41 93 93 ILE HD1 H 0.6063 . 1 42 93 93 ILE CD1 C 6.3596 . 1 43 100 100 ILE HD1 H 0.0964 . 1 44 100 100 ILE CD1 C 12.2224 . 1 45 101 101 LYS H H 7.6228 . 1 46 101 101 LYS N N 116.3340 . 1 47 103 103 VAL HG1 H 0.8243 . 2 48 103 103 VAL CG1 C 20.2974 . 2 49 104 104 LYS H H 8.0352 . 1 50 104 104 LYS N N 115.6449 . 1 51 112 112 VAL HG1 H 0.5953 . 2 52 112 112 VAL CG1 C 19.9377 . 2 53 113 113 LEU HD1 H 0.8748 . 2 54 113 113 LEU CD1 C 24.3689 . 2 55 120 120 LEU HD1 H 0.6958 . 2 56 120 120 LEU CD1 C 24.1877 . 2 57 125 125 VAL HG1 H -0.3248 . 2 58 125 125 VAL CG1 C 16.1960 . 2 59 128 128 LYS H H 8.3074 . 1 60 128 128 LYS N N 120.2791 . 1 61 133 133 LEU HD1 H 0.2014 . 2 62 133 133 LEU CD1 C 22.9315 . 2 63 139 139 ILE HD1 H 0.7118 . 1 64 139 139 ILE CD1 C 12.4581 . 1 65 142 142 ILE HD1 H 0.5035 . 1 66 142 142 ILE CD1 C 10.8758 . 1 67 147 147 LYS H H 6.7600 . 1 68 147 147 LYS N N 116.0120 . 1 69 159 159 LEU HD1 H 0.5100 . 2 70 159 159 LEU CD1 C 24.3414 . 2 71 160 160 VAL HG1 H -0.2062 . 2 72 160 160 VAL CG1 C 16.3508 . 2 73 163 163 ILE HD1 H 0.5261 . 1 74 163 163 ILE CD1 C 12.7591 . 1 75 165 165 LYS H H 7.8587 . 1 76 165 165 LYS N N 118.2390 . 1 77 167 167 LYS H H 8.5978 . 1 78 167 167 LYS N N 118.9470 . 1 79 169 169 LYS H H 7.6975 . 1 80 169 169 LYS N N 120.4601 . 1 81 172 172 LYS H H 7.8817 . 1 82 172 172 LYS N N 122.2147 . 1 83 175 175 LYS H H 7.9412 . 1 84 175 175 LYS N N 120.2500 . 1 85 176 176 LYS H H 8.0111 . 1 86 176 176 LYS N N 121.4397 . 1 87 177 177 LYS H H 8.1301 . 1 88 177 177 LYS N N 122.6082 . 1 89 178 178 LYS H H 8.2050 . 1 90 178 178 LYS N N 123.3088 . 1 91 179 179 LYS H H 8.2700 . 1 92 179 179 LYS N N 123.7698 . 1 stop_ save_