Structure of PDB 4m1y Chain B Binding Site BS01

Receptor Information
>4m1y Chain B (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGACGVGKSALTIQLIQNHFVDSYRKQVVIDGETSLLDILDT
AGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSED
VPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYT
LVREIRKHKEK
Ligand information
Ligand ID21S
InChIInChI=1S/C15H19Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h7,9,18,21H,2-6,8H2,1H3
InChIKeyYIZDVHQIBSLIHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsnc12)CC3)CC
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2c(Cl)cc(Cl)c3nsnc23
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2c(cc(c3c2nsn3)Cl)Cl
FormulaC15 H19 Cl2 N5 O3 S2
NameN-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
ChEMBL
DrugBank
ZINCZINC000095921264
PDB chain4m1y 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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PDB4m1y K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Resolution1.491 Å
Binding residue
(original residue number in PDB)		V9 G10 C12 K16 T58 E62 R68 M72 Y96 Q99
Binding residue
(residue number reindexed from 1)		V9 G10 C12 K16 T50 E54 R60 M64 Y88 Q91
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:4m1y, PDBe:4m1y, PDBj:4m1y
PDBsum4m1y
PubMed24256730
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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