Structure of PDB 6fu1 Chain A Binding Site BS03

Receptor Information
>6fu1 Chain A (length=395) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSL
NIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVP
TLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYG
PDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand IDE7Q
InChIInChI=1S/C16H19ClN2O4/c1-2-3-4-5-14(20)19(23)13-10-15(21)18(16(13)22)12-8-6-11(17)7-9-12/h6-9,13,23H,2-5,10H2,1H3/t13-/m0/s1
InChIKeyZAMVBYSBDZJLIX-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c2ccc(cc2)Cl)O
CACTVS 3.385CCCCCC(=O)N(O)[CH]1CC(=O)N(C1=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6CCCCCC(=O)N(C1CC(=O)N(C1=O)c2ccc(cc2)Cl)O
CACTVS 3.385CCCCCC(=O)N(O)[C@H]1CC(=O)N(C1=O)c2ccc(Cl)cc2
FormulaC16 H19 Cl N2 O4
Name~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide
ChEMBLCHEMBL4963274
DrugBank
ZINCZINC000005190032
PDB chain6fu1 Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fu1 A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing.
Resolution1.548 Å
Binding residue
(original residue number in PDB)		G238 R239
Binding residue
(residue number reindexed from 1)		G219 R220
Annotation score1
Binding affinityMOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
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:6fu1, PDBe:6fu1, PDBj:6fu1
PDBsum6fu1
PubMed29498707
UniProtA5H660

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