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

Structure of the FimH lectin domain in the trigonal space group, in complex with an hydroxyl propynyl phenyl alpha-D-mannoside at 2.1 A resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.10 Å

Oligo State

homo-dimer

Ligands

2 x HNW: 4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside(Non-covalent)

HNW.1: 12 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, D.140, F.142 11 PLIP interactions: 11 interactions with chain A Hydrogen bonds: A:F.1, A:N.46, A:D.47, A:Y.48, A:D.54, A:Q.133, A:N.135, A:D.140 Water bridges: A:F.1, A:Q.133, A:N.138 HNW.6: 12 residues within 4Å: Chain A: S.139 Chain B: F.1, I.13, N.46, D.47, Y.48, I.52, D.54, Q.133, N.135, D.140, F.142 11 PLIP interactions: 10 interactions with chain B, 1 interactions with chain A Hydrophobic interactions: B:Y.48, B:Y.48 Hydrogen bonds: B:F.1, B:N.46, B:D.47, B:D.54, B:Q.133, B:N.135 Water bridges: B:F.1, B:Q.133, A:S.139

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

NI.2: 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.3, H2O.3, H2O.3, H2O.3 NI.5: 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.10, H2O.10, H2O.10

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

SO4.3: 3 residues within 4Å: Chain A: Q.59, R.60 Chain B: K.4 3 PLIP interactions: 2 interactions with chain A, 1 interactions with chain B Hydrogen bonds: A:Q.59 Salt bridges: A:R.60, B:K.4 SO4.4: 3 residues within 4Å: Chain A: V.112, S.113, S.114 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:S.113 Water bridges: A:S.114

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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