Structure of PDB 5oe3 Chain B Binding Site BS01

Receptor Information
>5oe3 Chain B (length=393) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLANLTEVLFRLDFDPDTAVYHYRGQTLSRLQCRTYILSQASQLARLLK
PGDRVVLALNDSPSLACLFLACIAVGAIPAVINPKSREQALADIAADCQA
SLVVREADAPSLSGPLAPLTLRAAAGRPLLDDFSLDALVGPADLDWSAFH
RQDPAAACFLQYTAPKGVMHSLRNTLGFCRAFATELLALQAGDRLYSIPK
MFFGYGMGNSLFFPWFSGASALLDDTWPSPERVLENLVAFRPRVLFGVPA
IYASLRPQARELLSSVRLAFSAGSPLPRGEFEFWAAHGLEICDGIGATEV
GHVFLANRPGQARADSTGLPLPGYECRLVDREGHTIEEAGRQGVLLVRGP
GLSPGYWRASEEQQARFAGGWYRTGDLFERDESGAYRHCGRED
Ligand information
Ligand ID3UK
InChIInChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyXZXXWUQOHYJTTC-XNIJJKJLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(OC(=O)c1ccccc1N)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.385Nc1ccccc1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385Nc1ccccc1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
FormulaC17 H19 N6 O8 P
Name5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000263621251
PDB chain5oe3 Chain B Residue 900 [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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PDB5oe3 Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		Y211 G279 S280 P281 G300 I301 G302 A303 T304 D382
Binding residue
(residue number reindexed from 1)		Y205 G273 S274 P275 G294 I295 G296 A297 T298 D376
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T164 G183 F209 T304 E305
Catalytic site (residue number reindexed from 1) T163 G177 F203 T298 E299
Enzyme Commision number 6.2.1.32: anthranilate--CoA ligase.
External links
PDB RCSB:5oe3, PDBe:5oe3, PDBj:5oe3
PDBsum5oe3
PubMed28834007
UniProtQ9I4X3|PQSA_PSEAE Anthranilate--CoA ligase (Gene Name=pqsA)

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