Structure of PDB 2yed Chain A Binding Site BS01

Receptor Information

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

EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE

Ligand information

• Ligand ID: ADE
• InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
• InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2[nH]cnc12
  OpenEye OEToolkits 1.5.0: c1[nH]c2c(n1)c(ncn2)N
  ACDLabs 10.04: n1c(c2ncnc2nc1)N
• Formula: C5 H5 N5
• Name: ADENINE
• ChEMBL: CHEMBL226345
• DrugBank: DB00173
• ZINC: ZINC000000000882
• PDB chain: 2yed Chain A Residue 1225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yed How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): M98 T184
• Binding residue (residue number reindexed from 1): M83 T169
• 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:2yed, PDBe:2yed, PDBj:2yed
• PDBsum: 2yed
• PubMed: 21561141
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)