Structure of PDB 5kyk Chain C Binding Site BS01

Receptor Information
>5kyk Chain C (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPDSYRKQVVIDGETCL
LDILDTAGQESAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVK
DSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDD
AFYTLVREIRKHKE
Ligand information
Ligand ID6ZD
InChIInChI=1S/C15H23ClN7O10PS/c16-3-8(24)18-1-2-20-35(30,31)6-34(28,29)32-4-7-10(25)11(26)14(33-7)23-5-19-9-12(23)21-15(17)22-13(9)27/h5,7,10-11,14,20,25-26H,1-4,6H2,(H,18,24)(H,28,29)(H3,17,21,22,27)/t7-,10-,11-,14-/m1/s1
InChIKeyAYYURYDKBCGXDD-FRJWGUMJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1nc2c(n1C3C(C(C(O3)COP(=O)(CS(=O)(=O)NCCNC(=O)CCl)O)O)O)NC(=NC2=O)N
ACDLabs 12.01C1(C(C(COP(CS(=O)(NCCNC(CCl)=O)=O)(O)=O)OC1n3c2c(C(N=C(N)N2)=O)nc3)O)O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)C[S](=O)(=O)NCCNC(=O)CCl)[CH](O)[CH]3O)c2N1
OpenEye OEToolkits 2.0.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CS(=O)(=O)NCCNC(=O)CCl)O)O)O)NC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[S](=O)(=O)NCCNC(=O)CCl)[C@@H](O)[C@H]3O)c2N1
FormulaC15 H23 Cl N7 O10 P S
Name5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine
ChEMBLCHEMBL3982443
DrugBank
ZINC
PDB chain5kyk 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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PDB5kyk Covalent Guanosine Mimetic Inhibitors of G12C KRAS.
Resolution2.702 Å
Binding residue
(original residue number in PDB)		C12 G13 G15 A18 F28 D30 P34 A59 N116 K117 D119 S145 A146 K147
Binding residue
(residue number reindexed from 1)		C13 G14 G16 A19 F29 D31 P35 A57 N112 K113 D115 S141 A142 K143
Annotation score2
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5kyk, PDBe:5kyk, PDBj:5kyk
PDBsum5kyk
PubMed28105276
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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