Structure of PDB 8q5l Chain A Binding Site BS01

Receptor Information

>8q5l Chain A (length=203) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

NLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEI
DIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYR
QISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVE
ERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLR
ELG

Ligand information

• Ligand ID: JVO
• InChI: InChI=1S/C21H23ClN4O2/c1-14(2)26-20-11-16(22)5-8-19(20)25-21(26)24-12-17(27)13-28-18-6-3-15(4-7-18)9-10-23/h3-8,11,14,17,27H,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1
• InChIKey: SYDWHCIVWIRKCC-KRWDZBQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)n1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl
  OpenEye OEToolkits 2.0.7: CC(C)n1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl
  CACTVS 3.385: CC(C)n1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
  CACTVS 3.385: CC(C)n1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
• Formula: C21 H23 Cl N4 O2
• Name: 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
• PDB chain: 8q5l Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q5l Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): I149 A168 V170 L207 L208 R209 V211 F221 I236 Y258 T265
• Binding residue (residue number reindexed from 1): I56 A75 V77 L114 L115 R116 V118 F128 I143 Y165 T172
• Annotation score: 1

External links

• PDB: RCSB:8q5l, PDBe:8q5l, PDBj:8q5l
• PDBsum: 8q5l
• PubMed: 38170170
• UniProt: Q9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)