Structure of PDB 7p2t Chain C Binding Site BS02

Receptor Information
>7p2t Chain C (length=409) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVH
HASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWS
NAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSD
CDSECSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIE
EVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPHKSIQKHHRRILEQLR
NYAYDYDQV
Ligand information
Ligand ID4VX
InChIInChI=1S/C22H17BrN2O2S2/c23-14-6-8-17-16(10-14)21-18(11-20(29-21)13-4-2-1-3-5-13)25(17)12-15-7-9-19(28-15)22(26)24-27/h1-10,20,27H,11-12H2,(H,24,26)/t20-/m1/s1
InChIKeyKZFHOXNMKKJROG-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)Br)S2
CACTVS 3.385ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(Br)ccc24)c5ccccc5)cc1
CACTVS 3.385ONC(=O)c1sc(Cn2c3C[C@@H](Sc3c4cc(Br)ccc24)c5ccccc5)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)Br)S2
FormulaC22 H17 Br N2 O2 S2
Name5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7p2t 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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PDB7p2t Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K20 D100 G150 H188 D285
Binding residue
(residue number reindexed from 1)		K19 D99 G149 H179 D276
Annotation score1
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:7p2t, PDBe:7p2t, PDBj:7p2t
PDBsum7p2t
PubMed35970392
UniProtA5H660

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