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Structure of PDB 4cby Chain B Binding Site BS01

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 IDKEE
InChIInChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
InChIKeyPYWCXCBMYMFPTR-KZNAEPCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4cnco4
CACTVS 3.385ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4
ACDLabs 12.01O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4cnco4
FormulaC19 H16 N2 O3
Name(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
ChEMBLCHEMBL3110021
DrugBank
ZINCZINC000095920825
PDB chain4cby Chain B Residue 2032 [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)		R681 H802 H803 F812 D840 H842 F871
Binding residue
(residue number reindexed from 1)		R30 H151 H152 F161 D189 H191 F220
Annotation score1
Binding affinityBindingDB: IC50=20.0nM
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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