Structure of PDB 1zz3 Chain A Binding Site BS01

Receptor Information
>1zz3 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 ID3YP
InChIInChI=1S/C8H15NO2/c10-8(9-11)6-5-7-3-1-2-4-7/h7,11H,1-6H2,(H,9,10)
InChIKeyPCDWXHSMVLWAMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)CCC1CCCC1
ACDLabs 10.04O=C(NO)CCC1CCCC1
OpenEye OEToolkits 1.5.0C1CCC(C1)CCC(=O)NO
FormulaC8 H15 N O2
Name3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE
ChEMBL
DrugBank
ZINCZINC000003818531
PDB chain1zz3 Chain A Residue 1452 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zz3 Crystal structure of a bacterial class 2 histone deacetylase homologue
Resolution1.76 Å
Binding residue
(original residue number in PDB)		H142 H143 G151 F152 D180 H182 F208 Y312
Binding residue
(residue number reindexed from 1)		H141 H142 G150 F151 D179 H181 F207 Y311
Annotation score1
Binding affinityMOAD: ic50=0.29uM
PDBbind-CN: -logKd/Ki=6.54,IC50=0.290uM
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:1zz3, PDBe:1zz3, PDBj:1zz3
PDBsum1zz3
PubMed16242151
UniProtQ70I53|HDAH_ALCSD Histone deacetylase-like amidohydrolase (Gene Name=hdaH)

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