SMTL ID : 4lov.1

Crystal structure of FimH in complex with Heptylmannoside

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.50 Å

Oligo State

monomer

Ligands

1 x KGM: heptyl alpha-D-mannopyranoside(Non-covalent)

KGM.1: 13 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 Ligands: NA.3 10 PLIP interactions: 10 interactions with chain A Hydrophobic interactions: A:Y.48, A:Y.48 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

1 x GOL: GLYCEROL(Non-functional Binders)

GOL.2: 7 residues within 4Å: Chain A: A.2, C.3, K.4, A.10, P.12, H.45 Ligands: NA.4 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:C.3, A:H.45

3 x NA: SODIUM ION(Non-functional Binders)

NA.3: 7 residues within 4Å: Chain A: F.1, I.13, G.14, Q.133, F.142, F.144 Ligands: KGM.1 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:F.1, A:G.14 NA.4: 4 residues within 4Å: Chain A: A.2, P.12, I.13 Ligands: GOL.2 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:I.13 NA.5: 3 residues within 4Å: Chain A: N.138, S.139, D.140 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:S.139, A:D.140, A:D.140 Water bridges: A:N.138

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Vanwetswinkel, S. et al., Study of the Structural and Dynamic Effects in the FimH Adhesin upon alpha-d-Heptyl Mannose Binding. J.Med.Chem. (2014)

Release Date

2014-02-12

Peptides

Protein FimH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Protein FimH

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