Structure of PDB 2ye6 Chain A Binding Site BS01

Receptor Information

>2ye6 Chain A (length=208) Species: 9606 (Homo sapiens)

EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE

Ligand information

• Ligand ID: 2AE
• InChI: InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
• InChIKey: PXBFMLJZNCDSMP-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: NC(=O)c1ccccc1N
  ACDLabs 12.01: O=C(c1ccccc1N)N
  OpenEye OEToolkits 1.7.0: c1ccc(c(c1)C(=O)N)N
• Formula: C7 H8 N2 O
• Name: 2-AMINO-BENZAMIDE
• ChEMBL: CHEMBL43175
• ZINC: ZINC000000152578
• PDB chain: 2ye6 Chain A Residue 1224

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ye6 How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
• Resolution: 2.56 Å
• Binding residue (original residue number in PDB): M98 F138 T184 E223
• Binding residue (residue number reindexed from 1): M83 F123 T169 E208
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.4.10: non-chaperonin molecular chaperone ATPase.

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0016887 ATP hydrolysis activity
• GO:0051082 unfolded protein binding
• GO:0140662 ATP-dependent protein folding chaperone

Biological Process

• GO:0006457 protein folding

External links

• PDB: RCSB:2ye6, PDBe:2ye6, PDBj:2ye6
• PDBsum: 2ye6
• PubMed: 21561141
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)