Structure of PDB 5oco Chain D Binding Site BS02

Receptor Information
>5oco Chain D (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 ID9RK
InChIInChI=1S/C14H13NO4/c16-14(13-6-3-7-17-13)15-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-7,10H,8-9H2,(H,15,16)/t10-/m1/s1
InChIKeyIRQMQVKHNLGEFH-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)OCC(O2)CNC(=O)c3ccco3
CACTVS 3.385O=C(NC[CH]1COc2ccccc2O1)c3occc3
CACTVS 3.385O=C(NC[C@@H]1COc2ccccc2O1)c3occc3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)OC[C@H](O2)CNC(=O)c3ccco3
FormulaC14 H13 N O4
Name~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000000068492
PDB chain5oco Chain D Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oco Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		K5 L6 V7 E37 S39 L56 Y71 T74
Binding residue
(residue number reindexed from 1)		K9 L10 V11 E41 S43 L60 Y75 T78
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:5oco, PDBe:5oco, PDBj:5oco
PDBsum5oco
PubMed30093669
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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