Structure of PDB 7o2t Chain AAA Binding Site BS01

Receptor Information
>7o2t 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 IDV0E
InChIInChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1
InChIKeyGABJHGXONDUXIN-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O
CACTVS 3.385O[C@H](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O
FormulaC19 H16 Cl N3 O3
Name2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile;
2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
ChEMBL
DrugBank
ZINCZINC000014093050
PDB chain7o2t Chain AAA Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7o2t PqsR (MvfR) in complex with antagonist 61
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I149 A168 V170 L207 L208 R209 V211 I236 Y258
Binding residue
(residue number reindexed from 1)		I56 A75 V77 L114 L115 R116 V118 I143 Y165
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links