Structure of PDB 7p2s Chain A Binding Site BS02

Receptor Information
>7p2s Chain A (length=399) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWD
SPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYD
CPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASG
FCYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSV
HHASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPHSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand ID4UI
InChIInChI=1S/C22H17FN2O2S2/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
InChIKeyIGIBSWIQIIJZKL-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)F)S2
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)F)S2
CACTVS 3.385ONC(=O)c1sc(Cn2c3C[C@@H](Sc3c4cc(F)ccc24)c5ccccc5)cc1
CACTVS 3.385ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(F)ccc24)c5ccccc5)cc1
FormulaC22 H17 F N2 O2 S2
Name5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7p2s Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7p2s Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K20 D100 H141 H142 G150 D186 H188 F216 P291 Y341
Binding residue
(residue number reindexed from 1)		K20 D100 H141 H142 G150 D178 H180 F208 P276 Y313
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7p2s, PDBe:7p2s, PDBj:7p2s
PDBsum7p2s
PubMed35970392
UniProtA5H660

[Back to BioLiP]