Structure of PDB 5oct Chain D Binding Site BS03

Receptor Information

>5oct Chain D (length=164) Species: 9606 (Homo sapiens)

YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRV
KDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVD
DAFYTLVREIRKHK

Ligand information

• Ligand ID: 9R5
• InChI: InChI=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
• InChIKey: OGSHRCYGTQQEAO-SSDOTTSWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1Cl)OCC(O2)CN
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1Cl)OC[C@H](O2)CN
  CACTVS 3.385: NC[CH]1COc2cc(Cl)ccc2O1
  CACTVS 3.385: NC[C@@H]1COc2cc(Cl)ccc2O1
• Formula: C9 H10 Cl N O2
• Name: [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
• PDB chain: 5oct Chain D Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oct Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): H95 Q99
• Binding residue (residue number reindexed from 1): H92 Q96
• 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:5oct, PDBe:5oct, PDBj:5oct
• PDBsum: 5oct
• PubMed: 30093669
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)