Structure of PDB 8pi0 Chain A Binding Site BS01

Receptor Information
>8pi0 Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKE
Ligand information
Ligand IDYVW
InChIInChI=1S/C12H13N3O/c16-12-7-13-11(6-14-12)10-5-8-3-1-2-4-9(8)15-10/h1-5,11,13,15H,6-7H2,(H,14,16)/t11-/m0/s1
InChIKeyAKZZWJXICXKZDI-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)[C@@H]3CNC(=O)CN3
CACTVS 3.385O=C1CN[C@@H](CN1)c2[nH]c3ccccc3c2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C3CNC(=O)CN3
CACTVS 3.385O=C1CN[CH](CN1)c2[nH]c3ccccc3c2
FormulaC12 H13 N3 O
Name(5~{S})-5-(1~{H}-indol-2-yl)piperazin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8pi0 Chain A Residue 201 [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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PDB8pi0 NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 5-(1H-indol-2-l)piperazin-2-one
ResolutionN/A
Binding residue
(original residue number in PDB)		K5 L6 V7 E37 D38 S39 D54 L56 T74
Binding residue
(residue number reindexed from 1)		K5 L6 V7 E37 D38 S39 D54 L56 T74
Annotation score1
External links
PDB RCSB:8pi0, PDBe:8pi0, PDBj:8pi0
PDBsum8pi0
PubMed
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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