Structure of PDB 8q5k Chain A Binding Site BS01

Receptor Information

>8q5k Chain A (length=203) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

NLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEI
DIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYR
QISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVE
ERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLR
ELG

Ligand information

• Ligand ID: JTI
• InChI: InChI=1S/C21H23ClN4O3/c1-28-11-10-26-20-12-16(22)4-7-19(20)25-21(26)24-13-17(27)14-29-18-5-2-15(3-6-18)8-9-23/h2-7,12,17,27H,8,10-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1
• InChIKey: MZCRDZUXHLAMCH-KRWDZBQOSA-N
• SMILES:
  CACTVS 3.385: COCCn1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
  CACTVS 3.385: COCCn1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
  OpenEye OEToolkits 2.0.7: COCCn1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl
  OpenEye OEToolkits 2.0.7: COCCn1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl
• Formula: C21 H23 Cl N4 O3
• Name: 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
• PDB chain: 8q5k Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8q5k Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): I149 A168 V170 L207 L208 R209 V211 I236 S255 Y258
• Binding residue (residue number reindexed from 1): I56 A75 V77 L114 L115 R116 V118 I143 S162 Y165
• Annotation score: 1

External links

• PDB: RCSB:8q5k, PDBe:8q5k, PDBj:8q5k
• PDBsum: 8q5k
• PubMed: 38170170
• UniProt: Q9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)