Structure of PDB 6fu1 Chain A

Receptor sequence
>6fu1A (length=395) Species: 6183 (Schistosoma mansoni) [Search protein sequence]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSL
NIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVP
TLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYG
PDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
3D structure
PDB6fu1 A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing.
ChainA
Resolution1.548 Å
3D
structure
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Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 ZN A D186 H188 D285 D176 H178 D266
BS02 E7Q A D100 G139 W140 H141 H142 G150 F151 D186 H188 F216 H292 G338 G339 Y341 D99 G138 W139 H140 H141 G149 F150 D176 H178 F206 H273 G306 G307 Y309 MOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
BS03 E7Q A G238 R239 G219 R220 MOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
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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