Structure of PDB 4bz7 Chain D Binding Site BS04

Receptor Information
>4bz7 Chain D (length=399) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVH
HASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL
DSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand IDB3N
InChIInChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyMXWDSZWTBOCWBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)CCCCCCNC(=O)c1ccc(N(C)C)cc1
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
FormulaC16 H25 N3 O3
Name4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide;
M344
ChEMBLCHEMBL140000
DrugBankDB02565
ZINCZINC000012502280
PDB chain4bz7 Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bz7 Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E131 K330 V331 E360 V361
Binding residue
(residue number reindexed from 1)		E130 K302 V303 E332 V333
Annotation score1
Binding affinityBindingDB: IC50=3162nM
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:4bz7, PDBe:4bz7, PDBj:4bz7
PDBsum4bz7
PubMed24086136
UniProtA5H660

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