Structure of PDB 8afb Chain A Binding Site BS02

Receptor Information
>8afb Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETC
LLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIK
RVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQG
VDDAFYTLVREIRK
Ligand information
Ligand IDLXD
InChIInChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1
InChIKeyCKAMBYUZKWQCKJ-ADSBAMQRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
CACTVS 3.385C[CH]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
OpenEye OEToolkits 2.0.7CC1CN(CCN1c2cc(cc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)N6CCN(CC6)C(=O)C=C)C
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1c2cc(cc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CCN(CC6)C(=O)C=C)C
FormulaC30 H37 N9 O2 S
Name(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
ChEMBLCHEMBL5218642
DrugBank
ZINC
PDB chain8afb 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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PDB8afb Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		C12 P34 A59 G60 Q61 E62 E63 R68 D69 M72 H95 Y96
Binding residue
(residue number reindexed from 1)		C11 P33 A58 G59 Q60 E61 E62 R67 D68 M71 H94 Y95
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:8afb, PDBe:8afb, PDBj:8afb
PDBsum8afb
PubMed36300829
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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