SMTL ID : 4cst.1

Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.10 Å

Oligo State

monomer

Ligands

1 x CWK: 3'-CHLORO-4'-(ALPHA-D-MANNOPYRANOSYLOXY)BIPHENYL-4-CARBONITRILE(Non-covalent)

CWK.1: 13 residues within 4Å: Chain A: F.1, I.13, N.46, D.47, Y.48, I.52, D.54, Q.133, N.135, Y.137, N.138, D.140, F.142 12 PLIP interactions: 12 interactions with chain A Hydrophobic interactions: A:Y.48, A:Y.48, A:I.52 Hydrogen bonds: A:F.1, A:N.46, A:D.47, A:Y.48, A:D.54, A:Q.133, A:Q.133, A:N.135 pi-Stacking: A:Y.48

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Ernst, B. et al., Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem. (2015)

Release Date

2015-02-25

Peptides

PROTEIN FIMH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

PROTEIN FIMH

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