Structure of PDB 3dh8 Chain A Binding Site BS03

Receptor Information
>3dh8 Chain A (length=299) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELV
WADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQ
AWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPR
HRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGAFDEAEGVWRPLVFDDM
EAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRL
LWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQA
Ligand information
Ligand IDB4N
InChIInChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKeyMHSVUSZEHNVFKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2
CACTVS 3.341O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O
FormulaC12 H9 N2 O8 P
Namebis(4-nitrophenyl) hydrogen phosphate
ChEMBLCHEMBL1231178
DrugBankDB07418
ZINCZINC000001529745
PDB chain3dh8 Chain A Residue 1000 [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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PDB3dh8 Structure elucidation and preliminary assessment of hydrolase activity of PqsE, the Pseudomonas quinolone signal (PQS) response protein.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H71 Y72 D73 H159 D178 A182 R191 L193 F195 H221 Q272 L281 S285 R288
Binding residue
(residue number reindexed from 1)		H73 Y74 D75 H161 D180 A184 R193 L195 F197 H223 Q274 L283 S287 R290
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.2.32: 2-aminobenzoylacetyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dh8, PDBe:3dh8, PDBj:3dh8
PDBsum3dh8
PubMed19788310
UniProtP20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE)

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