Structure of PDB 6hu3 Chain A Binding Site BS02

Receptor Information
>6hu3 Chain A (length=401) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHA
SPGFFPGTGTWNMKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLLSGYLYAIKKI
LSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHS
YFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
Y
Ligand information
Ligand IDGRZ
InChIInChI=1S/C15H10ClFN4O3/c16-9-1-6-14(24-11-4-2-10(17)3-5-11)13(7-9)21-8-12(18-20-21)15(22)19-23/h1-8,23H,(H,19,22)
InChIKeyNXLUFTCWMNFMML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1Oc2ccc(cc2n3cc(nn3)C(=O)NO)Cl)F
CACTVS 3.385ONC(=O)c1cn(nn1)c2cc(Cl)ccc2Oc3ccc(F)cc3
FormulaC15 H10 Cl F N4 O3
Name1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide
ChEMBLCHEMBL4176696
DrugBank
ZINC
PDB chain6hu3 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]
PDB6hu3 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.655 Å
Binding residue
(original residue number in PDB)		H141 H142 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		H140 H141 D175 H177 F205 P276 H277 Y315
Annotation score1
Binding affinityMOAD: ic50=504nM
PDBbind-CN: -logKd/Ki=6.30,IC50=504nM
BindingDB: IC50=504nM
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:6hu3, PDBe:6hu3, PDBj:6hu3
PDBsum6hu3
PubMed30347148
UniProtA5H660

[Back to BioLiP]