Structure of PDB 7rt1 Chain A Binding Site BS02

Receptor Information
>7rt1 Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
SLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKEK
Ligand information
Ligand ID7L8
InChIInChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-14-18-8-9-19(15-36)32-18)13-31-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-13,18-20,32,37H,4,6,8-10,14-16H2,1H3/t18-,19+,20-/m0/s1
InChIKeyDBIWGHBJXDMJBJ-ZCNNSNEGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC[CH]1COc2nc(N3C[CH]4CC[CH](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6C[C@H]7CC[C@@H](C6)N7
CACTVS 3.385CN1CCC[C@H]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
OpenEye OEToolkits 2.0.7CN1CCCC1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6CC7CCC(C6)N7
ACDLabs 12.01CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21
FormulaC29 H31 F N6 O2
Name4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
ChEMBLCHEMBL5080840
DrugBank
ZINC
PDB chain7rt1 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rt1 Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
Resolution1.27 Å
Binding residue
(original residue number in PDB)		D12 G60 E62 Y64 R68 D69 M72 H95 Y96 Q99 I100
Binding residue
(residue number reindexed from 1)		D12 G60 E62 Y64 R68 D69 M72 H95 Y96 Q99 I100
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rt1, PDBe:7rt1, PDBj:7rt1
PDBsum7rt1
PubMed34889605
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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