SMTL ID : 3mcy.1 (3 other biounits)

Crystal structure of FimH lectin domain bound to biphenyl mannoside meta-methyl ester.

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.90 Å

Oligo State

monomer

Ligands

1 x ZH1: METHYL 4'-(ALPHA-D-MANNOPYRANOSYLOXY)BIPHENYL-3-CARBOXYLATE(Non-covalent)

ZH1.1: 13 residues within 4Å: Chain A: F.1, I.13, N.46, D.47, Y.48, I.52, D.54, R.98, Q.133, N.135, Y.137, D.140, F.142 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:Y.48, A:Y.48, A:Y.137 Hydrogen bonds: A:F.1, A:N.46, A:D.47, A:Q.133, A:N.135, A:D.140 Water bridges: A:F.1, A:F.1 Salt bridges: A:R.98 pi-Stacking: A:Y.48

1 x GOL: GLYCEROL(Non-functional Binders)

GOL.2: 6 residues within 4Å: Chain A: N.33, S.72, G.73, T.74, Y.108, T.110 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:N.33, A:N.33, A:T.74, A:Y.108, A:T.110

1 x CA: CALCIUM ION(Non-covalent)

CA.3: 2 residues within 4Å: Chain A: H.45, D.47 5 PLIP interactions: 2 interactions with chain A, 3 Ligand-Water interactions Metal complexes: A:H.45, A:D.47, H2O.24, H2O.26, H2O.51

1 x CL: CHLORIDE ION(Non-functional Binders)

CL.4: 3 residues within 4Å: Chain A: C.3, K.4, H.45 Ligand excluded by PLIP

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Han, Z. et al., Structure-based drug design and optimization of mannoside bacterial FimH antagonists. J.Med.Chem. (2010)

Release Date

2010-06-16

Peptides

FimH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

FimH

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