Structure of PDB 7okb Chain Q Binding Site BS01

Receptor Information

>7okb Chain Q (length=257) Species: 287 (Pseudomonas aeruginosa)

SLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTK
IGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQD
RAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSG
YTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRR
GFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQS
ATRGITR

Ligand information

• Ligand ID: VFZ
• InChI: InChI=1S/C17H16ClN5O3S/c18-12-3-1-2-4-13(12)27-10-16(25)23(9-15-21-22-17(19)26-15)8-11-5-6-14(24)20-7-11/h1-7H,8-10H2,(H2,19,22)(H,20,24)
• InChIKey: YRQRMFRLHMFRAP-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1oc(CN(CC2=CNC(=O)C=C2)C(=O)CSc3ccccc3Cl)nn1
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)SCC(=O)N(Cc2nnc(o2)N)CC3=CNC(=O)C=C3)Cl
• Formula: C17 H16 Cl N5 O3 S
• Name: ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide
• ChEMBL: CHEMBL4857986
• PDB chain: 7okb Chain P Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7okb Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
• Resolution: 3.58 Å
• Binding residue (original residue number in PDB): D70 H118 A138
• Binding residue (residue number reindexed from 1): D69 H117 A137
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.129: acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase.

Gene Ontology

Molecular Function

• GO:0008780 acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase activity
• GO:0016740 transferase activity
• GO:0016746 acyltransferase activity

Biological Process

• GO:0008610 lipid biosynthetic process
• GO:0009245 lipid A biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:7okb, PDBe:7okb, PDBj:7okb
• PDBsum: 7okb
• PubMed: 34569791
• UniProt: A0A069Q726