Structure of PDB 6tpr Chain A Binding Site BS01

Receptor Information
>6tpr Chain A (length=203) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [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 IDNV5
InChIInChI=1S/C23H18N6O2S/c1-29-18-7-3-2-6-17(18)21-22(29)26-23(28-27-21)32-14-19(30)25-15-9-11-16(12-10-15)31-20-8-4-5-13-24-20/h2-13H,14H2,1H3,(H,25,30)
InChIKeyZQQZWZKGMACADA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Oc5ccccn5
CACTVS 3.385Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13
FormulaC23 H18 N6 O2 S
Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6tpr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tpr Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I149 A168 I186 S196 L208 R209 P210 V211 I236
Binding residue
(residue number reindexed from 1)		I56 A75 I93 S103 L115 R116 P117 V118 I143
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links