Structure of PDB 5a2s Chain A Binding Site BS03

Receptor Information
>5a2s Chain A (length=380) 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
KVLQQRPNANAVRSMEKVMEIHSKYWRCLQ
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 chain5a2s Chain A Residue 3 [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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PDB5a2s Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors.
Resolution2.65 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:5a2s, PDBe:5a2s, PDBj:5a2s
PDBsum5a2s
PubMed26819662
UniProtP56524|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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