Structure of PDB 2ye8 Chain A Binding Site BS02

Receptor Information

>2ye8 Chain A (length=208) Species: 9606 (Homo sapiens)

HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE

Ligand information

• Ligand ID: 2D3
• InChI: InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
• InChIKey: ATKIWUMRVKGZOO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
  CACTVS 3.370: COC(=O)c1c(C)[nH]nc1c2oncc2
  ACDLabs 12.01: O=C(OC)c2c(nnc2c1oncc1)C
• Formula: C9 H9 N3 O3
• Name: METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
• PDB chain: 2ye8 Chain A Residue 1225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ye8 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): M98 L107 F138 Y139 W162
• Binding residue (residue number reindexed from 1): M83 L92 F123 Y124 W147
• 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:2ye8, PDBe:2ye8, PDBj:2ye8
• PDBsum: 2ye8
• PubMed: 21561141
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)