Structure of PDB 4bz8 Chain A Binding Site BS02

Receptor Information
>4bz8 Chain A (length=393) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTPTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVH
HASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNSLSGYLYAIKKI
LSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHS
YFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYD
Ligand information
Ligand IDJ38
InChIInChI=1S/C10H8N2O3S/c1-5-9(13)11-7-4-6(10(14)12-15)2-3-8(7)16-5/h2-5H,1H3,(H,11,13)/t5-/m1/s1
InChIKeyYALBEYHVOFQECJ-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)Nc2cc(ccc2S1)C(=O)NO
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cc(ccc2S1)C(=O)NO
CACTVS 3.385C[CH]1Sc2ccc(cc2NC1=O)C(=O)NO
CACTVS 3.385C[C@H]1Sc2ccc(cc2NC1=O)C(=O)NO
ACDLabs 12.01O=NC(=O)c2ccc1SC(C(=O)Nc1c2)C
FormulaC10 H10 N2 O3 S
Name(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid
ChEMBL
DrugBank
ZINC
PDB chain4bz8 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bz8 Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		H142 G150 F151 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		H141 G149 F150 H179 F207 H277 Y315
Annotation score1
Binding affinityBindingDB: IC50=1480nM
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:4bz8, PDBe:4bz8, PDBj:4bz8
PDBsum4bz8
PubMed24086136
UniProtA5H660

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