Structure of PDB 6yiz Chain B Binding Site BS01

Receptor Information

>6yiz Chain B (length=208) Species: 208964 (Pseudomonas aeruginosa PAO1)

RNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAE
IDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANY
RQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFV
EERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRL
RELGRQRF

Ligand information

• Ligand ID: OT2
• InChI: InChI=1S/C20H16N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,20-22H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/t20-/m0/s1
• InChIKey: DOHFSJYQGWYGDQ-FQEVSTJZSA-N
• SMILES:
  CACTVS 3.385: O[S](=O)(=O)c1cc2C=CC(=O)[CH](NNc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(ccc2S(=O)(=O)O)NNC3c4c(cc(cc4S(=O)(=O)O)S(=O)(=O)O)C=CC3=O
  CACTVS 3.385: O[S](=O)(=O)c1cc2C=CC(=O)[C@H](NNc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O
• Formula: C20 H16 N2 O10 S3
• Name: 7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid
• PDB chain: 6yiz Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yiz A New PqsR Inverse Agonist Potentiates Tobramycin Efficacy to Eradicate Pseudomonas aeruginosa Biofilms.
• Resolution: 2.163 Å
• Binding residue (original residue number in PDB): P104 F107 G164 Y165 T166 L292 R293 G296 R297 R299
• Binding residue (residue number reindexed from 1): P12 F15 G72 Y73 T74 L200 R201 G204 R205 R207
• Annotation score: 1

External links

• PDB: RCSB:6yiz, PDBe:6yiz, PDBj:6yiz
• PDBsum: 6yiz
• PubMed: 34165899
• UniProt: Q9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)