Structure of PDB 4m1s Chain B Binding Site BS01

Receptor Information
>4m1s Chain B (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGACGVGKSALTIQLIQNHFVSYRKQVVIDGETSLLDILDTA
GQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDV
PMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTL
VREIRKHKE
Ligand information
Ligand ID21K
InChIInChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3
InChIKeyQFWUINADTOYHEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl
ACDLabs 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl
FormulaC15 H21 Cl2 N3 O3 S
NameN-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
ChEMBL
DrugBank
ZINCZINC000095921266
PDB chain4m1s Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m1s K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Resolution1.552 Å
Binding residue
(original residue number in PDB)		V9 G10 C12 R68 M72 Y96
Binding residue
(residue number reindexed from 1)		V9 G10 C12 R59 M63 Y87
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:4m1s, PDBe:4m1s, PDBj:4m1s
PDBsum4m1s
PubMed24256730
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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