Structure of PDB 5g10 Chain B Binding Site BS01

Receptor Information
>5g10 Chain B (length=376) 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
AFRDFQRQRLEELAAQFGLCPAQPLQ
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
Global viewLocal viewStructure summary

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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)		L340 F343
Binding residue
(residue number reindexed from 1)		L339 F342
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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