Structure of PDB 4cqf Chain A Binding Site BS02

Receptor Information
>4cqf Chain A (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
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNMIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand ID9Z8
InChIInChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKeyICMLRCZXRBTKLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1)CCCCCNC(=O)CS
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)CCCCCNC(=O)CS
CACTVS 3.385SCC(=O)NCCCCCC(=O)Nc1ccccc1
FormulaC14 H20 N2 O2 S
Name6-(2-Mercaptoacetylamino)-N-phenylhexanamide
ChEMBLCHEMBL178727
DrugBank
ZINCZINC000013609328
PDB chain4cqf 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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PDB4cqf Molecular Basis for the Anti-Parasitic Activity of a Mercaptoacetamide Derivative that Inhibits Histone Deacetylase 8 (Hdac8) from the Human Pathogen Schistosoma Mansoni
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y99 D100 H142 F151 D186 H188 F216 G339 Y341
Binding residue
(residue number reindexed from 1)		Y98 D99 H141 F150 D176 H178 F206 G310 Y312
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,IC50=50uM
BindingDB: IC50=50119nM
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:4cqf, PDBe:4cqf, PDBj:4cqf
PDBsum4cqf
PubMed24657767
UniProtA5H660

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