Structure of PDB 5li3 Chain B Binding Site BS01

Receptor Information
>5li3 Chain B (length=368) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSL
LDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDA
PIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMG
FCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSIS
LHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLP
ALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAG
GRLVVVHEGGYSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAA
FRDFQRQRLEELAAQFGL
Ligand information
Ligand ID9RB
InChIInChI=1S/C15H17N5O2/c1-10-15(11(2)20(3)18-10)17-16-13-7-4-12(5-8-13)6-9-14(21)19-22/h4-9,22H,1-3H3,(H,19,21)/b9-6+,17-16+
InChIKeyGGZOJTXQALEQJU-OUWLFTCQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O)NO
CACTVS 3.385Cn1nc(C)c(N=Nc2ccc(\C=C\C(=O)NO)cc2)c1C
OpenEye OEToolkits 2.0.5Cc1c(c(n(n1)C)C)N=Nc2ccc(cc2)C=CC(=O)NO
CACTVS 3.385Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2)c1C
FormulaC15 H17 N5 O2
Name(2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000584905493
PDB chain5li3 Chain A Residue 404 [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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PDB5li3 Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L340 F343
Binding residue
(residue number reindexed from 1)		L338 F341
Annotation score1
Binding affinityMOAD: ic50=0.053uM
PDBbind-CN: -logKd/Ki=7.28,IC50=0.053uM
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:0040029 epigenetic regulation of gene expression

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Molecular Function
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Biological Process
External links
PDB RCSB:5li3, PDBe:5li3, PDBj:5li3
PDBsum5li3
PubMed27756124
UniProtQ9HXM1|HDAH_PSEAE Histone deacetylase-like amidohydrolase (Gene Name=PA3774)

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