Structure of PDB 2gh6 Chain A Binding Site BS02

Receptor Information
>2gh6 Chain A (length=367) Species: 242601 (Alcaligenaceae bacterium FB188) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELVC
ASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGIT
MMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAAMG
FCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLTIS
LHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVVLP
ALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADICD
GRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTLL
DAERAAIEEIVPLLADI
Ligand information
Ligand IDCF3
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
InChIKeyKRCXZGYVOZSCSF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F
ACDLabs 10.04O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F
CACTVS 3.341FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1
FormulaC15 H18 F3 N O2
Name9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
ChEMBLCHEMBL113537
DrugBankDB07553
ZINCZINC000001553046
PDB chain2gh6 Chain A Residue 9452 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gh6 Complex structure of a bacterial class 2 histone deacetylase homologue with a trifluoromethylketone inhibitor.
Resolution2.203 Å
Binding residue
(original residue number in PDB)		I100 P140 H142 H143 G151 F152 D180 H182 F208 G310 Y312
Binding residue
(residue number reindexed from 1)		I99 P139 H141 H142 G150 F151 D179 H181 F207 G309 Y311
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.95,IC50=11.19uM
Enzymatic activity
Enzyme Commision number 3.5.1.-
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006338 chromatin remodeling

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Molecular Function
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Biological Process
External links
PDB RCSB:2gh6, PDBe:2gh6, PDBj:2gh6
PDBsum2gh6
PubMed17401192
UniProtQ70I53|HDAH_ALCSD Histone deacetylase-like amidohydrolase (Gene Name=hdaH)

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