Structure of PDB 2yeh Chain A Binding Site BS01

Receptor Information

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

EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE

Ligand information

• Ligand ID: 2KU
• InChI: InChI=1S/C9H13N5O/c1-15-4-2-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)
• InChIKey: BUGJFSHIPBSLKT-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n2c1c(ncn1)c(nc2)NCCCOC
  OpenEye OEToolkits 1.7.0: COCCCNc1c2c([nH]cn2)ncn1
  CACTVS 3.370: COCCCNc1ncnc2[nH]cnc12
• Formula: C9 H13 N5 O
• Name: N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE
• ChEMBL: CHEMBL1488445
• ZINC: ZINC000002719608
• PDB chain: 2yeh Chain A Residue 1225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yeh 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): N51 A55 D93 M98 L107 T109 F138 T184
• Binding residue (residue number reindexed from 1): N36 A40 D78 M83 L92 T94 F123 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:2yeh, PDBe:2yeh, PDBj:2yeh
• PDBsum: 2yeh
• PubMed: 21561141
• UniProt: P07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)