Structure of PDB 7p2t Chain A Binding Site BS02

Receptor Information
>7p2t Chain A (length=402) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWD
SPSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNYDCPG
FPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCY
LNDIVLAIHRLTSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEINDLDWSNAI
GPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNSGYLYAIKK
ILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEH
SYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQ
LY
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 A 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
Binding residue
(residue number reindexed from 1)		K20 D97 G147
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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