Structure of PDB 7ewa Chain B Binding Site BS01

Receptor Information
>7ewa Chain B (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKE
Ligand information
Ligand ID05F
InChIInChI=1S/C30H38N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-22-11-12-23(36)17-31-16-22/h3-4,6-8,10,22-24,31H,5,9,11-19H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyPDTKGMUEAPACDB-VXNXHJTFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5C6CCC5CNC6)OCC7CCCN7C)C3
OpenEye OEToolkits 2.0.7Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5[C@@H]6CC[C@H]5CNC6)OC[C@@H]7CCCN7C)C3
CACTVS 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4[CH]5CC[CH]4CNC5)c6cccc7cccc(C)c67
CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4[C@@H]5CC[C@H]4CNC5)c6cccc7cccc(C)c67
FormulaC30 H38 N6 O
Name4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
ChEMBL
DrugBank
ZINC
PDB chain7ewa Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ewa KRAS(G12D) can be targeted by potent inhibitors via formation of salt bridge.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V9 D12 G60 E62 Y64 D69 M72 D92 H95 Y96 Q99 I100 R102 V103
Binding residue
(residue number reindexed from 1)		V10 D13 G61 E63 Y65 D70 M73 D93 H96 Y97 Q100 I101 R103 V104
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:7ewa, PDBe:7ewa, PDBj:7ewa
PDBsum7ewa
PubMed35075146
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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