Structure of PDB 4m1w Chain C Binding Site BS01

Receptor Information
>4m1w Chain C (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGACGVGKSALTIQLIQNHFVSYRKQVVIDGETSLLDILDTA
GQEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVP
MVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLV
REIRKHK
Ligand information
Ligand ID21R
InChIInChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3
InChIKeyPGWCCYGESSQJDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC
OpenEye OEToolkits 1.7.6CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)Cl)Cl
CACTVS 3.385CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC
FormulaC17 H25 Cl2 N3 O3 S
NameN-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
ChEMBL
DrugBank
ZINCZINC000095921201
PDB chain4m1w Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m1w K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		V9 C12 T58 A59 Q61 Y71 M72 Y96
Binding residue
(residue number reindexed from 1)		V9 C12 T49 A50 Q52 Y61 M62 Y86
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:4m1w, PDBe:4m1w, PDBj:4m1w
PDBsum4m1w
PubMed24256730
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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