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Receptor Information

>5ix0 Chain B (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHK
ATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFE
FCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVL
AILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGT
GDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVV
LQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNV
ARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEY
MEKIKQRLFENLRMLP

Ligand ID

6EZ

InChI

InChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+

InChIKey

SBKJRDAJADZOCH-XGBSXSJOSA-N

SMILES

Software	SMILES
CACTVS 3.385	Nc1ccc(cc1NC(=O)[C@H]2C[C@@H]3CC[C@H](C2)O3)c4ccc(F)cc4
ACDLabs 12.01	c1(F)ccc(cc1)c2cc(c(cc2)N)NC(C3CC4CCC(C3)O4)=O
OpenEye OEToolkits 2.0.4	c1cc(ccc1c2ccc(c(c2)NC(=O)C3CC4CCC(C3)O4)N)F
OpenEye OEToolkits 2.0.4	c1cc(ccc1c2ccc(c(c2)NC(=O)C3C[C@H]4CC[C@@H](C3)O4)N)F
CACTVS 3.385	Nc1ccc(cc1NC(=O)[CH]2C[CH]3CC[CH](C2)O3)c4ccc(F)cc4

Formula

C20 H21 F N2 O2

Name

(3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide

PDB chain

5ix0 Chain B Residue 404 [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	5ix0 Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
Resolution	1.72 Å
Binding residue (original residue number in PDB)	M35 R39 F114 L144 H145 H146 G154 F155 C156 D181 H183 F210 G305 G306 Y308
Binding residue (residue number reindexed from 1)	M22 R26 F101 L131 H132 H133 G141 F142 C143 D168 H170 F197 G292 G293 Y295
Annotation score	1
Binding affinity	MOAD: Ki=0.519uM BindingDB: IC50=168nM,Ki=519nM

Enzyme Commision number

3.5.1.-
3.5.1.98: histone deacetylase.

	Molecular Function
GO:0004407	histone deacetylase activity

PDB	RCSB:5ix0, PDBe:5ix0, PDBj:5ix0
PDBsum	5ix0
PubMed	27377864
UniProt	Q92769\|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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Structure of PDB 5ix0 Chain B Binding Site BS04