Structure of PDB 4lyh Chain B Binding Site BS01

Receptor Information
>4lyh 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]
MTEYKLVVVGACGVGKSALTIQLIQNHFVYRKQVVIDGETSLLDILDTAG
QEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVP
MVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLV
REIRKHKEK
Ligand information
Ligand ID21F
InChIInChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
InChIKeyIECPGMHQJFPFAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
FormulaC16 H23 Cl I N3 O4 S
NameN-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
ChEMBL
DrugBank
ZINCZINC000098208076
PDB chain4lyh Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4lyh K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Resolution1.371 Å
Binding residue
(original residue number in PDB)		V9 G10 C12 T58 E62 R68 Y96
Binding residue
(residue number reindexed from 1)		V9 G10 C12 T48 E52 R58 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:4lyh, PDBe:4lyh, PDBj:4lyh
PDBsum4lyh
PubMed24256730
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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