Structure of PDB 4cby Chain B Binding Site BS02

Receptor Information
>4cby Chain B (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECI
RGRKATLEELQTVHSEAHTLLYGTNPANRQKLDSKKLLGSLASVFVRLPC
GGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPG
HHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAF
YSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPP
MGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSAR
CFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLP
EKVLQQRPNANAVRSMEKVMEIHSKYWRCL
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4cby Chain B Residue 2033 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cby Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		D840 H842 D934
Binding residue
(residue number reindexed from 1)		D189 H191 D283
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links
PDB RCSB:4cby, PDBe:4cby, PDBj:4cby
PDBsum4cby
PubMed24261862
UniProtP56524|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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