Structure of PDB 5oco Chain C Binding Site BS02

Receptor Information

>5oco Chain C (length=172) Species: 9606 (Homo sapiens)

YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHY
REQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSA
KTRQGVDDAFYTLVREIRKHKE

Ligand information

• Ligand ID: 9RK
• InChI: InChI=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
• InChIKey: IRQMQVKHNLGEFH-SNVBAGLBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)OCC(O2)CNC(=O)c3ccco3
  CACTVS 3.385: O=C(NC[CH]1COc2ccccc2O1)c3occc3
  CACTVS 3.385: O=C(NC[C@@H]1COc2ccccc2O1)c3occc3
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)OC[C@H](O2)CNC(=O)c3ccco3
• Formula: C14 H13 N O4
• Name: ~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
• ZINC: ZINC000000068492
• PDB chain: 5oco Chain C Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oco Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
• Resolution: 1.66 Å
• Binding residue (original residue number in PDB): K5 V7 E37 L56 Y71 T74
• Binding residue (residue number reindexed from 1): K9 V11 E41 L60 Y75 T78
• Annotation score: 1

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

External links

• PDB: RCSB:5oco, PDBe:5oco, PDBj:5oco
• PDBsum: 5oco
• PubMed: 30093669
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)