SMTL ID : 4auu.1

Crystal structure of apo FimH lectin domain at 1.5 A resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.60 Å

Oligo State

homo-dimer

Ligands

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

NI.1: 2 residues within 4Å: Chain A: H.45, D.47 6 PLIP interactions: 2 interactions with chain A, 4 Ligand-Water interactions Metal complexes: A:H.45, A:D.47, H2O.106, H2O.107, H2O.108, H2O.113 NI.4: 2 residues within 4Å: Chain B: H.45, D.47 5 PLIP interactions: 2 interactions with chain B, 3 Ligand-Water interactions Metal complexes: B:H.45, B:D.47, H2O.331, H2O.332, H2O.337

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

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

2 x EDO: 1,2-ETHANEDIOL(Non-functional Binders)

EDO.3: 9 residues within 4Å: Chain A: F.1, N.46, D.47, Y.48, I.52, D.54, Q.133, N.135, D.140 8 PLIP interactions: 8 interactions with chain A Hydrogen bonds: A:F.1, A:N.46, A:D.47, A:Y.48, A:Q.133, A:N.135 Water bridges: A:D.140, A:D.140 EDO.5: 9 residues within 4Å: Chain B: F.1, N.46, D.47, Y.48, I.52, D.54, Q.133, N.135, D.140 6 PLIP interactions: 6 interactions with chain B Hydrogen bonds: B:F.1, B:N.46, B:D.47, B:Q.133, B:N.135 Water bridges: B:D.140

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: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

FIMH

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