Structure of PDB 4cby Chain A Binding Site BS01

Receptor Information

>4cby 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 ID

KEE

InChI

InChI=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

InChIKey

PYWCXCBMYMFPTR-KZNAEPCWSA-N

SMILES

Software	SMILES
CACTVS 3.385	ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3)c4ccccc4
OpenEye OEToolkits 1.9.2	c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4cnco4
CACTVS 3.385	ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4
ACDLabs 12.01	O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4cnco4

Formula

C19 H16 N2 O3

Name

(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

PDB chain

4cby Chain A Residue 2033 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4cby Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
Resolution	2.72 Å
Binding residue (original residue number in PDB)	R681 H802 H803 F812 D840 H842 F871 D934
Binding residue (residue number reindexed from 1)	R29 H150 H151 F160 D188 H190 F219 D282
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM BindingDB: IC50=20.0nM

Enzymatic activity

Enzyme Commision number

3.5.1.98: histone deacetylase.

External links

PDB	RCSB:4cby, PDBe:4cby, PDBj:4cby
PDBsum	4cby
PubMed	24261862
UniProt	P56524\|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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