Structure of PDB 2yee Chain A Binding Site BS01

Receptor Information

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

HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFQG
YPITLFVE

Ligand information

• Ligand ID: 2EC
• InChI: InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
• InChIKey: MUIPLRMGAXZWSQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCn1cnc2c1ncnc2N
  CACTVS 3.370: CCn1cnc2c(N)ncnc12
  ACDLabs 12.01: n1c(c2ncn(c2nc1)CC)N
• Formula: C7 H9 N5
• Name: 9-ETHYL-9H-PURIN-6-YLAMINE
• ChEMBL: CHEMBL304009
• ZINC: ZINC000000402896
• PDB chain: 2yee Chain A Residue 1227

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yee How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): N51 A55 M98 T184
• Binding residue (residue number reindexed from 1): N36 A40 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:2yee, PDBe:2yee, PDBj:2yee
• PDBsum: 2yee
• PubMed: 21561141
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)