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

Complex of FimH lectin with a TazMan (thiazolylaminomannosides) family member known as potent anti-adhesive agent at 2.6 A resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.60 Å

Oligo State

monomer

Ligands

1 x XKA: [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone(Non-covalent)

XKA.1: 12 residues within 4Å: Chain A: F.22, I.34, N.67, D.68, Y.69, I.73, D.75, Q.154, N.156, Y.158, D.161, F.163 14 PLIP interactions: 14 interactions with chain A Hydrophobic interactions: A:Y.69, A:I.73 Hydrogen bonds: A:F.22, A:N.67, A:D.68, A:Y.69, A:Y.69, A:D.75, A:Q.154, A:N.156, A:D.161 Water bridges: A:G.35, A:N.159 pi-Stacking: A:Y.69

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

NI.2: 2 residues within 4Å: Chain A: H.66, D.68 5 PLIP interactions: 2 interactions with chain A, 3 Ligand-Water interactions Metal complexes: A:H.66, A:D.68, H2O.3, H2O.4, H2O.5

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Alvarez Dorta, D. et al., Physiochemical Tuning of Potent Escherichia coli Anti-Adhesives by Microencapsulation and Methylene Homologation. ChemMedChem (2017)

Release Date

2017-03-15

Peptides

Protein FimH: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Protein FimH

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