Structure of PDB 6hrq Chain C Binding Site BS02

Receptor Information
>6hrq Chain C (length=419) 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
HASPGFFPGTGTWNDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNA
IGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAI
KKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIP
EHSYFSRYGPDFELDIDYFPHETLDSIQKHHRRILEQLRNYADLNKLIYD
YDQVYQLYNLTGMGSLVPR
Ligand information
Ligand IDGM5
InChIInChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)
InChIKeyDORPIZJGSLWDIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO
CACTVS 3.385ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2
FormulaC16 H14 N4 O2 S
Name~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide
ChEMBLCHEMBL2178342
DrugBank
ZINCZINC000072316041
PDB chain6hrq Chain C Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hrq Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.845 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 F151 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H140 H141 F150 D177 H179 F207 P280 H281 Y318
Annotation score1
Binding affinityMOAD: Kd=81.7nM
BindingDB: IC50=95nM,Kd=82nM
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:6hrq, PDBe:6hrq, PDBj:6hrq
PDBsum6hrq
PubMed30347148
UniProtA5H660

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