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

Structure of the FimH lectin domain in the trigonal space group, in complex with a methyl ester octyl alpha-D-mannoside at 2.4 A resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.40 Å

Oligo State

monomer

Ligands

1 x XNS: METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE(Non-covalent)

XNS.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, A:Y.48 Hydrogen bonds: A:F.1, A:F.1, A:N.46, A:D.47, A:Q.133, A:N.135, A:D.140, A:D.140

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

SO4.2: 3 residues within 4Å: Chain A: V.112, S.113, S.114 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:S.113, A:S.113, A:S.113, A:S.114

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

NI.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.76, H2O.77, H2O.79

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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