Structure of PDB 6htz Chain B Binding Site BS02

Receptor Information
>6htz Chain B (length=413) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNYDCPGF
PSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYL
NDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHAS
PGFFPGTGTWNKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFPHETLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQ
LYNLTGMGSLVPR
Ligand information
Ligand IDGRK
InChIInChI=1S/C16H16N2O4/c1-22-14-8-7-12(16(20)18-21)10-13(14)17-15(19)9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyDFZIVCDTMKHRDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO
FormulaC16 H16 N2 O4
Name4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide
ChEMBLCHEMBL3799265
DrugBank
ZINCZINC000653851521
PDB chain6htz Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6htz Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.841 Å
Binding residue
(original residue number in PDB)		K20 D100 H141 H142 D186 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 D96 H137 H138 D174 H176 F204 H275 Y312
Annotation score1
Binding affinityMOAD: ic50=183nM
BindingDB: IC50=183nM
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:6htz, PDBe:6htz, PDBj:6htz
PDBsum6htz
PubMed30347148
UniProtA5H660

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