Structure of PDB 2yei Chain A Binding Site BS02

Receptor Information
>2yei Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDXQI
InChIInChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKeyLMLSBPHXMGSGCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)Cc1cc(O)cc(O)c1
OpenEye OEToolkits 1.7.0COC(=O)Cc1cc(cc(c1)O)O
ACDLabs 12.01O=C(OC)Cc1cc(O)cc(O)c1
FormulaC9 H10 O4
NameMETHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
ChEMBLCHEMBL540934
DrugBank
ZINCZINC000000395571
PDB chain2yei Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yei How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N51 D93
Binding residue
(residue number reindexed from 1)		N36 D78
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2yei, PDBe:2yei, PDBj:2yei
PDBsum2yei
PubMed21561141
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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