Structure of PDB 2ye7 Chain A Binding Site BS01

Receptor Information
>2ye7 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 ID2GA
InChIInChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10)
InChIKeyPNARKDACJAPELK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC
ACDLabs 12.01n2c(c(Sc1nnc(SC)s1)c(n2)C)C
CACTVS 3.370CSc1sc(Sc2c(C)[nH]nc2C)nn1
FormulaC8 H10 N4 S3
Name2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE
ChEMBL
DrugBank
ZINC
PDB chain2ye7 Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ye7 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 M98 L103 F138 W162 T184 E223
Binding residue
(residue number reindexed from 1)		N36 M83 L88 F123 W147 T169 E208
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:2ye7, PDBe:2ye7, PDBj:2ye7
PDBsum2ye7
PubMed21561141
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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