Structure of PDB 7o2u Chain AAA Binding Site BS01

Receptor Information
>7o2u Chain AAA (length=203) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEI
DIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYR
QISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVE
ERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLR
ELG
Ligand information
Ligand IDV0H
InChIInChI=1S/C19H16ClN3O4/c20-13-1-6-18-17(9-13)19(25)23(12-22-18)10-14(24)11-27-16-4-2-15(3-5-16)26-8-7-21/h1-6,9,12,14,24H,8,10-11H2/t14-/m0/s1
InChIKeyUUOYDPMSIUVIEL-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O
CACTVS 3.385O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
CACTVS 3.385O[C@H](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O
FormulaC19 H16 Cl N3 O4
Name2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile;
2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
ChEMBL
DrugBank
ZINC
PDB chain7o2u Chain AAA Residue 401 [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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PDB7o2u PqsR (MvfR) in complex with antagonist 40
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I149 A168 I186 L189 R209 P210 V211 I236 Y258 T265
Binding residue
(residue number reindexed from 1)		I56 A75 I93 L96 R116 P117 V118 I143 Y165 T172
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links