SMTL ID : 5aal.1 (1 other biounit)

Complex of the FimH lectin with a C-linked para-biphenyl ethylene alpha-D-mannoside in soaked trigonal crystals at 2.45 A resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.45 Å

Oligo State

monomer

Ligands

1 x 8L8: (2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[(Z)-3-(4-PHENYLPHENYL)PROP-2-ENYL]OXANE-3,4,5-TRIOL(Non-covalent)

8L8.1: 15 residues within 4Å: Chain A: F.1, I.13, G.14, N.46, D.47, Y.48, T.51, I.52, D.54, Q.133, N.135, Y.137, N.138, D.140, F.142 12 PLIP interactions: 12 interactions with chain A Hydrophobic interactions: A:Y.48, A:Y.48, A:T.51, A:Y.137 Hydrogen bonds: A:F.1, A:D.47, A:D.54, A:D.54, A:Q.133, A:N.135, A:D.140 Water bridges: A:F.1

1 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.2, H2O.2, H2O.2, H2O.2

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

SO4.3: 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 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, A:S.113

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

De Ruyck, J. et al., Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin. Iucrj (2016)

Release Date

2016-03-09

Peptides

FIMH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

FIMH

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