Structure of PDB 2ye5 Chain A Binding Site BS01

Receptor Information

>2ye5 Chain A (length=208) Species: 9606 (Homo sapiens)

EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE

Ligand information

• Ligand ID: 2A7
• InChI: InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
• InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Oc1cc(O)cc(OC)c1
  OpenEye OEToolkits 1.7.0: COc1cc(cc(c1)O)O
  CACTVS 3.370: COc1cc(O)cc(O)c1
• Formula: C7 H8 O3
• Name: 5-METHOXY-BENZENE-1,3-DIOL
• ChEMBL: CHEMBL1738712
• ZINC: ZINC000000001451
• PDB chain: 2ye5 Chain A Residue 1224

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ye5 How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): N51 M98 L107 F138 E223
• Binding residue (residue number reindexed from 1): N36 M83 L92 F123 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:2ye5, PDBe:2ye5, PDBj:2ye5
• PDBsum: 2ye5
• PubMed: 21561141
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)