SMTL ID : 5mih.1

Crystal structure of the lectin LecA from Pseudomonas aeruginosa in complex with a phenyl-epoxy-galactopyranoside

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.80 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: 7NU.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: 7NU.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: 7NU.6 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.36, C:D.100, C:T.104 CA.8: 6 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107, N.108 Ligands: 7NU.9 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.36, D:D.100, D:T.104

4 x 7NU: phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptopyranoside(Non-covalent)

7NU.2: 9 residues within 4Å: Chain A: Y.36, H.50, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.1 7 PLIP interactions: 7 interactions with chain A Hydrogen bonds: A:T.104, A:T.104, A:N.107 Water bridges: A:T.104, A:N.107 Salt bridges: A:H.50 pi-Stacking: A:H.50 7NU.4: 8 residues within 4Å: Chain B: Y.36, H.50, C.62, D.100, V.101, T.104, N.107 Ligands: CA.3 5 PLIP interactions: 5 interactions with chain B Hydrogen bonds: B:T.104, B:T.104, B:N.107 Salt bridges: B:H.50 pi-Stacking: B:H.50 7NU.6: 9 residues within 4Å: Chain C: Y.36, H.50, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.5 9 PLIP interactions: 9 interactions with chain C Hydrophobic interactions: C:Y.36 Hydrogen bonds: C:Y.36, C:T.104, C:T.104, C:N.107 Water bridges: C:T.104, C:N.107 Salt bridges: C:H.50 pi-Stacking: C:H.50 7NU.9: 8 residues within 4Å: Chain D: Y.36, H.50, C.62, D.100, V.101, T.104, N.107 Ligands: CA.8 4 PLIP interactions: 4 interactions with chain D Hydrogen bonds: D:T.104, D:N.107 Salt bridges: D:H.50 pi-Stacking: D:H.50

1 x ETE: 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL(Non-covalent)

ETE.7: 7 residues within 4Å: Chain C: E.11, A.12, I.56, K.68, S.72, T.95, I.97 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:K.68 Water bridges: C:N.71

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Wagner, S. et al., Covalent Lectin Inhibition and Application in Bacterial Biofilm Imaging. Angew. Chem. Int. Ed. Engl. (2017)

Release Date

2017-10-11

Peptides

PA-I galactophilic lectin: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

PA-I galactophilic lectin

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