Structure of PDB 8txh Chain B Binding Site BS02

Receptor Information
>8txh 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 IDVR5
InChIInChI=1S/C32H29F6N7OS/c33-15-9-31(6-1-7-45(31)11-15)14-46-30-42-26-19(29(43-30)44-12-16-2-3-17(13-44)41-16)8-21(32(36,37)38)24(25(26)35)18-4-5-22(34)27-23(18)20(10-39)28(40)47-27/h4-5,8,15-17,41H,1-3,6-7,9,11-14,40H2/t15-,16-,17+,31+/m1/s1
InChIKeyKFVWCOMHUKVKIB-QHXZRSOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)C(F)(F)F)c(c(s2)N)C#N)F
CACTVS 3.385Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C]56CCCN5C[CH](F)C6)nc(N7C[CH]8CC[CH](C7)N8)c4cc3C(F)(F)F)c2c1C#N
ACDLabs 12.01FC(F)(F)c1cc2c(nc(OCC34CCCN4CC(F)C3)nc2c(F)c1c1ccc(F)c2sc(N)c(C#N)c12)N1CC2CCC(N2)C1
CACTVS 3.385Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N7C[C@H]8CC[C@@H](C7)N8)c4cc3C(F)(F)F)c2c1C#N
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)C(F)(F)F)c(c(s2)N)C#N)F
FormulaC32 H29 F6 N7 O S
Name(4P)-2-amino-4-{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}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8txh 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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PDB8txh Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D12 T58 G60 E62 E63 Y64 R68 D69 M72 H95 Y96 Q99 V103
Binding residue
(residue number reindexed from 1)		D13 T59 G61 E63 E64 Y65 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:8txh, PDBe:8txh, PDBj:8txh
PDBsum8txh
PubMed37849557
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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