Structure of PDB 8txe Chain B Binding Site BS02

Receptor Information
>8txe Chain B (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKEK
Ligand information
Ligand IDVM9
InChIInChI=1S/C29H31ClF5N7O/c1-14-7-20(36)38-25(22(14)29(33,34)35)21-19(30)8-18-24(23(21)32)39-27(40-26(18)41-11-16-3-4-17(12-41)37-16)43-13-28-5-2-6-42(28)10-15(31)9-28/h7-8,15-17,37H,2-6,9-13H2,1H3,(H2,36,38)/t15-,16-,17+,28+/m1/s1
InChIKeyYODMLRHFGATDGU-SBYGXYMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C@@H](C7)F)Cl)N
CACTVS 3.385Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C@@H]7CC[C@H](C6)N7)c1C(F)(F)F
CACTVS 3.385Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5)nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N
ACDLabs 12.01FC1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1
FormulaC29 H31 Cl F5 N7 O
Name(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8txe 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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PDB8txe Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		V9 D12 G60 E62 R68 D69 M72 H95 Y96 Q99 V103
Binding residue
(residue number reindexed from 1)		V10 D13 G61 E63 R69 D70 M73 H96 Y97 Q100 V104
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:8txe, PDBe:8txe, PDBj:8txe
PDBsum8txe
PubMed37849557
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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