Structure of PDB 4bz9 Chain B Binding Site BS03

Receptor Information
>4bz9 Chain B (length=414) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNYDCPGF
PSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYL
NDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASP
GFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLN
IVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNDSECSLSGYLYAIKKIL
SWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSY
FSRYGPDFELDIDYFPHELDSIQKHHRRILEQLRNYADLNKLIYDYDQVY
QLYNLTGMGSLVPR
Ligand information
Ligand IDKMY
InChIInChI=1S/C9H6ClNO2S/c10-7-5-3-1-2-4-6(5)14-8(7)9(12)11-13/h1-4,13H,(H,11,12)
InChIKeyHRXULFWGEYSULN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c2ccccc2sc1C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c(s2)C(=O)NO)Cl
CACTVS 3.385ONC(=O)c1sc2ccccc2c1Cl
FormulaC9 H6 Cl N O2 S
Name3-chlorobenzothiophene-2-carbohydroxamic acid
ChEMBLCHEMBL2094337
DrugBank
ZINCZINC000000307965
PDB chain4bz9 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bz9 Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E131 K330 V331 P332 V361
Binding residue
(residue number reindexed from 1)		E127 K303 V304 P305 V334
Annotation score1
Binding affinityBindingDB: IC50=4365nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006338 chromatin remodeling
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bz9, PDBe:4bz9, PDBj:4bz9
PDBsum4bz9
PubMed24086136
UniProtA5H660

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