Structure of PDB 5zc6 Chain A Binding Site BS02

Receptor Information

>5zc6 Chain A (length=166) Species: 9606 (Homo sapiens)

MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPSIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQI
KRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQ
GVEDAFYTLVREIRQH

Ligand information

• Ligand ID: KBF
• InChI: InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1
• InChIKey: DBYOJRHWEJEBCL-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O
  OpenEye OEToolkits 2.0.6: c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O
  CACTVS 3.385: Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3
  CACTVS 3.385: Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3
• Formula: C16 H17 N O3
• Name: 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide;
  3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide
• ZINC: ZINC000013007213
• PDB chain: 5zc6 Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5zc6 Molecular Basis for Allosteric Inhibition of GTP-Bound H-Ras Protein by a Small-Molecule Compound Carrying a Naphthalene Ring
• Resolution: N/A
• Binding residue (original residue number in PDB): D38 L56 Y71 T74
• Binding residue (residue number reindexed from 1): D38 L56 Y71 T74
• 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:5zc6, PDBe:5zc6, PDBj:5zc6
• PDBsum: 5zc6
• PubMed: 30141910
• UniProt: P01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)