Structure of PDB 4bz7 Chain A Binding Site BS02

Receptor Information
>4bz7 Chain A (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
CYLNDIVLAIHRLVSSTPQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSV
HHASPGFFPGTGTWNIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL
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 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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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)		D100 H141 H142 G150 F151 D186 H188 F216 Y341
Binding residue
(residue number reindexed from 1)		D99 H140 H141 G149 F150 D178 H180 F208 Y313
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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