Structure of PDB 5f2e Chain A Binding Site BS01

Receptor Information
>5f2e 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]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHK
Ligand information
Ligand ID5UT
InChIInChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3
InChIKeyIPFOCHMOYUMURK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C
CACTVS 3.385CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
FormulaC22 H29 Cl N4 O3
Name1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
ChEMBLCHEMBL4476113
DrugBank
ZINC
PDB chain5f2e Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f2e Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V9 G10 C12 K16 A59 G60 E62 E63 Y64 R68 D69 M72 Y96 Q99 I100 V103
Binding residue
(residue number reindexed from 1)		V10 G11 C13 K17 A60 G61 E63 E64 Y65 R69 D70 M73 Y97 Q100 I101 V104
Annotation score1
Binding affinityBindingDB: Ki=200000nM
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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Cellular Component
External links
PDB RCSB:5f2e, PDBe:5f2e, PDBj:5f2e
PDBsum5f2e
PubMed26739882
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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