Structure of PDB 4bz9 Chain D Binding Site BS02

Receptor Information
>4bz9 Chain D (length=398) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
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 D Residue 700 [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)		K20 F21 D100 H141 H142 G150 D186 H188 F216 Y341
Binding residue
(residue number reindexed from 1)		K19 F20 D99 H140 H141 G149 D176 H178 F206 Y312
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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