SMTL ID : 5d21.1

Multivalency Effects in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting Lectin LecA

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.90 Å

Oligo State

homo-tetramer

Ligands

4 x CA: CALCIUM ION(Non-covalent)

CA.1: 6 residues within 4Å: Chain A: Y.36, D.100, T.104, N.107, N.108 Ligands: 56N.2 3 PLIP interactions: 3 interactions with chain A Metal complexes: A:Y.36, A:D.100, A:T.104 CA.3: 6 residues within 4Å: Chain B: Y.36, D.100, T.104, N.107, N.108 Ligands: 56N.4 3 PLIP interactions: 3 interactions with chain B Metal complexes: B:Y.36, B:D.100, B:T.104 CA.5: 6 residues within 4Å: Chain C: Y.36, D.100, T.104, N.107, N.108 Ligands: 56N.6 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.36, C:D.100, C:T.104 CA.7: 6 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107, N.108 Ligands: 56N.8 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.36, D:D.100, D:T.104

4 x 56N: phenyl beta-D-galactopyranoside(Non-covalent)

56N.2: 8 residues within 4Å: Chain A: Y.36, H.50, Q.53, D.100, V.101, T.104, N.107 Ligands: CA.1 8 PLIP interactions: 8 interactions with chain A Hydrogen bonds: A:Q.53, A:T.104, A:T.104, A:N.107 Water bridges: A:H.50, A:P.51 Salt bridges: A:H.50 pi-Stacking: A:H.50 56N.4: 8 residues within 4Å: Chain B: Y.36, H.50, Q.53, D.100, V.101, T.104, N.107 Ligands: CA.3 8 PLIP interactions: 8 interactions with chain B Hydrogen bonds: B:Q.53, B:T.104, B:T.104, B:N.107 Water bridges: B:H.50, B:P.51 Salt bridges: B:H.50 pi-Stacking: B:H.50 56N.6: 8 residues within 4Å: Chain C: Y.36, H.50, Q.53, D.100, V.101, T.104, N.107 Ligands: CA.5 8 PLIP interactions: 8 interactions with chain C Hydrogen bonds: C:Q.53, C:T.104, C:N.107 Water bridges: C:H.50, C:P.51, C:T.104 Salt bridges: C:H.50 pi-Stacking: C:H.50 56N.8: 8 residues within 4Å: Chain D: Y.36, H.50, Q.53, D.100, V.101, T.104, N.107 Ligands: CA.7 7 PLIP interactions: 7 interactions with chain D Hydrogen bonds: D:Q.53, D:T.104, D:N.107 Water bridges: D:H.50, D:P.51 Salt bridges: D:H.50 pi-Stacking: D:H.50

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Bergmann, M. et al., Multivalency effects on Pseudomonas aeruginosa biofilm inhibition and dispersal by glycopeptide dendrimers targeting lectin LecA. Org.Biomol.Chem. (2016)

Release Date

2015-11-25

Peptides

LecA: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

LecA

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