Structure of PDB 5oct Chain E Binding Site BS02

Receptor Information
>5oct Chain E (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRV
KDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVD
DAFYTLVREIRKHKE
Ligand information
Ligand ID9R5
InChIInChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1
InChIKeyOGSHRCYGTQQEAO-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)OCC(O2)CN
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)OC[C@H](O2)CN
CACTVS 3.385NC[CH]1COc2cc(Cl)ccc2O1
CACTVS 3.385NC[C@@H]1COc2cc(Cl)ccc2O1
FormulaC9 H10 Cl N O2
Name[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
ChEMBL
DrugBank
ZINC
PDB chain5oct Chain E Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oct Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		K5 S39 D54 L56 T74 G75
Binding residue
(residue number reindexed from 1)		K9 S43 D58 L60 T71 G72
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:5oct, PDBe:5oct, PDBj:5oct
PDBsum5oct
PubMed30093669
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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