Structure of PDB 4cby Chain D Binding Site BS03

Receptor Information
>4cby Chain D (length=383) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIR
GRKATLEELQTVHSEAHTLLYGTNPANRQKLDSKKLLGSLASVFVRLPCG
GVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGH
HAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFY
SDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPM
GDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARC
FGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPE
KVLQQRPNANAVRSMEKVMEIHSKYWRCLQRHH
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 D Residue 2038 [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)		C667 C669 H675 C751
Binding residue
(residue number reindexed from 1)		C15 C17 H23 C99
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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