Structure of PDB 2ye9 Chain A Binding Site BS01

Receptor Information
>2ye9 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand ID2D4
InChIInChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
InChIKeyNYXDSXZBPWSAFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(N[S](=O)(=O)c2sccc2)cc1c3c(O)ccc4ccccc34
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O
ACDLabs 12.01O=S(=O)(Nc3cc(c2c1ccccc1ccc2O)c(O)cc3)c4sccc4
FormulaC20 H15 N O4 S2
NameN-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE
ChEMBLCHEMBL200628
DrugBank
ZINCZINC000000793392
PDB chain2ye9 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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PDB2ye9 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 A55 K58 D93 I96 G97 M98 L107 T109 F138 T184 E223
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 I81 G82 M83 L92 T94 F123 T169 E208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,IC50=0.6uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2ye9, PDBe:2ye9, PDBj:2ye9
PDBsum2ye9
PubMed21561141
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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