Structure of PDB 6fu1 Chain B Binding Site BS02

Receptor Information
>6fu1 Chain B (length=411) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNCPGFPS
VFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLND
IVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGF
FPGTGTWPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVI
QPSYVVVQCGADCLATDPHRIFRLTNFYPDSECSLSGYLYAIKKILSWKV
PTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRY
GPDFELDIDYFPHETLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
NLTGMGSLVPR
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 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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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)		F21 W140 H141 H142 G150 F151 C152 D186 H188 G339 Y341
Binding residue
(residue number reindexed from 1)		F20 W134 H135 H136 G144 F145 C146 D171 H173 G308 Y310
Annotation score1
Binding affinityMOAD: 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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