SMTL ID : 5f2f.1

Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.66 Å

Oligo State

monomer

Ligands

1 x 5U7: 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide(Non-covalent)

5U7.1: 15 residues within 4Å: Chain A: F.1, I.13, G.14, N.46, D.47, Y.48, I.52, D.54, R.98, Q.133, N.135, Y.137, N.138, D.140, F.142 15 PLIP interactions: 15 interactions with chain A Hydrophobic interactions: A:Y.48, A:Y.48, A:I.52, A:Y.137 Hydrogen bonds: A:F.1, A:N.46, A:D.47, A:R.98, A:Q.133, A:N.135, A:D.140 Water bridges: A:F.1, A:Q.133, A:N.138 pi-Stacking: A:Y.48

2 x GOL: GLYCEROL(Non-functional Binders)

GOL.2: 3 residues within 4Å: Chain A: K.76, S.81, Y.108 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:K.76 Water bridges: A:S.81, A:S.81 GOL.3: 5 residues within 4Å: Chain A: Y.21, A.122, G.123, A.150, N.151 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:N.151

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Jarvis, C. et al., Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI. Chemmedchem (2016)

Release Date

2016-05-04

Peptides

Protein FimH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Protein FimH

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