SMTL ID : 4avh.1 (1 other biounit)

Structure of the FimH lectin domain in the trigonal space group, in complex with a thioalkyl alpha-D-mannoside at 2.1 A resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.11 Å

Oligo State

monomer

Ligands

1 x FK9: 3-(propylsulfanyl)propyl alpha-D-mannopyranoside(Non-covalent)

FK9.1: 13 residues within 4Å: Chain A: F.1, I.13, N.46, D.47, Y.48, T.51, I.52, D.54, Q.133, N.135, Y.137, D.140, F.142 10 PLIP interactions: 10 interactions with chain A Hydrophobic interactions: A:Y.48 Hydrogen bonds: A:F.1, A:N.46, A:D.47, A:Y.48, A:D.54, A:Q.133, A:N.135 Water bridges: A:F.1, A:G.14

1 x NI: NICKEL (II) ION(Non-covalent)

NI.2: 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.4, H2O.4, H2O.8

1 x SO4: SULFATE ION(Non-functional Binders)

SO4.3: 2 residues within 4Å: Chain A: Q.59, R.60 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:Q.59 Water bridges: A:Q.59 Salt bridges: A:R.60

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Wellens, A. et al., The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh. Biochemistry (2012)

Release Date

2012-06-27

Peptides

FIMH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

FIMH

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