Structure of PDB 5oct Chain A Binding Site BS02

Receptor Information
>5oct Chain A (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHY
REQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSA
KTRQGVDDAFYTLVREIRKHKE
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 A 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)		H61 H95 Y96 Q99
Binding residue
(residue number reindexed from 1)		H65 H99 Y100 Q103
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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