SMTL ID : 2vco.1

Crystal structure of the fimbrial adhesin FimH in complex with its high-mannose epitope

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.10 Å

Oligo State

homo-tetramer

Ligands

4 x NAG- NAG- MAN- MAN- MAN: alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose(Non-covalent)(Non-functional Binders)

NAG-NAG-MAN-MAN-MAN.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 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:T.51 Water bridges: A:Y.137, A:Y.137 NAG-NAG-MAN-MAN-MAN.2: 13 residues within 4Å: Chain B: 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 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:T.51, B:Y.137 NAG-NAG-MAN-MAN-MAN.6: 13 residues within 4Å: Chain C: 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 3 PLIP interactions: 3 interactions with chain C Hydrogen bonds: C:Y.48, C:T.51, C:T.51, C:Y.137 NAG-NAG-MAN-MAN-MAN.7: 13 residues within 4Å: Chain D: 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 3 PLIP interactions: 3 interactions with chain D Hydrogen bonds: D:T.51, D:T.51, D:Y.137

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

NI.3: 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.12, H2O.12, H2O.12 NI.8: 2 residues within 4Å: Chain C: H.45, D.47 6 PLIP interactions: 2 interactions with chain C, 4 Ligand-Water interactions Metal complexes: C:H.45, C:D.47, H2O.19, H2O.19, H2O.19, H2O.20 NI.10: 2 residues within 4Å: Chain D: H.45, D.47 5 PLIP interactions: 2 interactions with chain D, 3 Ligand-Water interactions Metal complexes: D:H.45, D:D.47, H2O.28, H2O.28, H2O.28

2 x SO4: SULFATE ION(Non-covalent)

SO4.4: 3 residues within 4Å: Chain A: V.112, S.113 Chain B: R.132 4 PLIP interactions: 3 interactions with chain B, 1 interactions with chain A Water bridges: B:R.132, B:D.141 Salt bridges: B:R.132 Hydrogen bonds: A:S.113 SO4.9: 3 residues within 4Å: Chain C: V.112, S.113 Chain D: R.132 4 PLIP interactions: 3 interactions with chain D, 1 interactions with chain C Water bridges: D:R.132, D:D.141 Salt bridges: D:R.132 Hydrogen bonds: C:S.113

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Wellens, A. et al., Intervening with Urinary Tract Infections Using Anti-Adhesives Based on the Crystal Structure of the Fimh-Oligomannose-3 Complex. Plos One (2008)

Release Date

2008-05-13

Peptides

PROTEIN FIMH: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
A

D
B

PROTEIN FIMH

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