Structure of PDB 6t5u Chain B Binding Site BS02

Receptor Information
>6t5u Chain B (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKH
Ligand information
Ligand IDMKW
InChIInChI=1S/C25H24ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKeyFXHOZGODUVOVIF-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1)c5c(ccc6c5c[nH]n6)C)Cl
CACTVS 3.385CCC(=O)N1CCN2[C@@H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
CACTVS 3.385CCC(=O)N1CCN2[CH](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6c5c[nH]n6)C)Cl
FormulaC25 H24 Cl N5 O2
Name1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain6t5u Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t5u Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		C12 K16 A59 G60 E62 Y64 R68 D69 M72 H95 Y96 Q99
Binding residue
(residue number reindexed from 1)		C13 K17 A60 G61 E63 Y65 R69 D70 M73 H96 Y97 Q100
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:6t5u, PDBe:6t5u, PDBj:6t5u
PDBsum6t5u
PubMed32023060
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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