Structure of PDB 5g10 Chain A Binding Site BS02

Receptor Information
>5g10 Chain A (length=370) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKS
LLDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQD
APIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAM
GFCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSI
SLHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVL
PALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHA
GGRLVVVHEGGYSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNA
AFRDFQRQRLEELAAQFGLC
Ligand information
Ligand ID6DK
InChIInChI=1S/C15H20F3NO3/c16-15(17,18)14(21,22)11-7-2-1-6-10-13(20)19-12-8-4-3-5-9-12/h3-5,8-9,21-22H,1-2,6-7,10-11H2,(H,19,20)
InChIKeyDOVGAPNVSPZBAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)NC(=O)CCCCCCC(C(F)(F)F)(O)O
CACTVS 3.385OC(O)(CCCCCCC(=O)Nc1ccccc1)C(F)(F)F
FormulaC15 H20 F3 N O3
Name9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide
ChEMBL
DrugBank
ZINCZINC000584904690
PDB chain5g10 Chain A Residue 1375 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g10 Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		T24 D101 P141 H143 H144 G152 F153 D181 H183 F209 E310 G311 Y313
Binding residue
(residue number reindexed from 1)		T23 D100 P140 H142 H143 G151 F152 D180 H182 F208 E309 G310 Y312
Annotation score1
Binding affinityMOAD: ic50=9.7nM
PDBbind-CN: -logKd/Ki=8.01,IC50=9.7nM
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:5g10, PDBe:5g10, PDBj:5g10
PDBsum5g10
PubMed27951649
UniProtQ9HXM1|HDAH_PSEAE Histone deacetylase-like amidohydrolase (Gene Name=PA3774)

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