Structure of PDB 5g11 Chain A Binding Site BS01

Receptor Information
>5g11 Chain A (length=369) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSL
LDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDA
PIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMG
FCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSIS
LHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLP
ALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAG
GRLVVVHEGGFSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAA
FRDFQRQRLEELAAQFGLC
Ligand information
Ligand ID7H1
InChIInChI=1S/C14H8F12N2O3/c15-9(16,7(29)27-6-4-2-1-3-5-6)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(30)28-31/h1-5,31H,(H,27,29)(H,28,30)
InChIKeyPVEUUUJZCFCCIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
OpenEye OEToolkits 2.0.5c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
FormulaC14 H8 F12 N2 O3
Name2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide
ChEMBLCHEMBL1934890
DrugBank
ZINCZINC000040163586
PDB chain5g11 Chain A Residue 1372 [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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PDB5g11 Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		T24 L25 D101 H143 H144 G152 F153 D181 H183 F209 L276
Binding residue
(residue number reindexed from 1)		T22 L23 D99 H141 H142 G150 F151 D179 H181 F207 L274
Annotation score1
Binding affinityMOAD: ic50=62nM
PDBbind-CN: -logKd/Ki=7.21,IC50=62nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5g11, PDBe:5g11, PDBj:5g11
PDBsum5g11
PubMed27951649
UniProtQ9HXM1|HDAH_PSEAE Histone deacetylase-like amidohydrolase (Gene Name=PA3774)

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