Structure of PDB 5li3 Chain B Binding Site BS03

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 B 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)		T24 D101 H144 F153 D181 H183 F209 D269 Y313
Binding residue
(residue number reindexed from 1)		T22 D99 H142 F151 D179 H181 F207 D267 Y311
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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