Structure of PDB 8dnj Chain A Binding Site BS02

Receptor Information
>8dnj Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDG
ETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYRE
QIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKT
RQGVDDAFYTLVREIRKHKE
Ligand information
Ligand IDU4U
InChIInChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1
InChIKeyOMTNYVPXTAMVCY-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#C
CACTVS 3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl
ACDLabs 12.01Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#C
CACTVS 3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
FormulaC23 H22 Cl F N2 O3
Name1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8dnj Chain A Residue 303 [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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PDB8dnj Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		G10 C12 K16 T58 A59 G60 E63 R68 M72 Y96 Q99
Binding residue
(residue number reindexed from 1)		G12 C14 K18 T60 A61 G62 E65 R70 M74 Y98 Q101
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:8dnj, PDBe:8dnj, PDBj:8dnj
PDBsum8dnj
PubMed35930206
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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