SMTL ID : 5a6q.1

Native structure of the LecB lectin from Pseudomonas aeruginosa strain PA14

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.70 Å

Oligo State

homo-tetramer

Ligands

8 x CA: CALCIUM ION(Non-covalent)

CA.1: 6 residues within 4Å: Chain A: E.95, D.99, D.101, D.104 Ligands: CA.2, GOL.3 5 PLIP interactions: 5 interactions with chain A Metal complexes: A:E.95, A:E.95, A:D.99, A:D.101, A:D.104 CA.2: 7 residues within 4Å: Chain A: N.21, D.101, N.103, D.104 Chain B: G.114 Ligands: CA.1, GOL.3 4 PLIP interactions: 1 interactions with chain B, 3 interactions with chain A Metal complexes: B:G.114, A:N.21, A:D.101, A:D.104 CA.4: 6 residues within 4Å: Chain B: E.95, D.99, D.101, D.104 Ligands: CA.5, GOL.6 5 PLIP interactions: 5 interactions with chain B Metal complexes: B:E.95, B:E.95, B:D.99, B:D.101, B:D.104 CA.5: 7 residues within 4Å: Chain A: G.114 Chain B: N.21, D.101, N.103, D.104 Ligands: CA.4, GOL.6 4 PLIP interactions: 3 interactions with chain B, 1 interactions with chain A Metal complexes: B:N.21, B:D.101, B:D.104, A:G.114 CA.7: 6 residues within 4Å: Chain C: E.95, D.99, D.101, D.104 Ligands: CA.8, GOL.9 5 PLIP interactions: 5 interactions with chain C Metal complexes: C:E.95, C:E.95, C:D.99, C:D.101, C:D.104 CA.8: 7 residues within 4Å: Chain C: N.21, D.101, N.103, D.104 Chain D: G.114 Ligands: CA.7, GOL.9 4 PLIP interactions: 3 interactions with chain C, 1 interactions with chain D Metal complexes: C:N.21, C:D.101, C:D.104, D:G.114 CA.10: 6 residues within 4Å: Chain D: E.95, D.99, D.101, D.104 Ligands: CA.11, GOL.12 5 PLIP interactions: 5 interactions with chain D Metal complexes: D:E.95, D:E.95, D:D.99, D:D.101, D:D.104 CA.11: 7 residues within 4Å: Chain C: G.114 Chain D: N.21, D.101, N.103, D.104 Ligands: CA.10, GOL.12 4 PLIP interactions: 1 interactions with chain C, 3 interactions with chain D Metal complexes: C:G.114, D:N.21, D:D.101, D:D.104

4 x GOL: GLYCEROL(Non-functional Binders)

GOL.3: 11 residues within 4Å: Chain A: N.21, S.22, E.95, D.96, S.97, D.99, D.101, D.104 Chain B: G.114 Ligands: CA.1, CA.2 4 PLIP interactions: 3 interactions with chain A, 1 interactions with chain B Hydrogen bonds: A:D.96, A:D.99, B:G.114 Water bridges: A:S.97 GOL.6: 11 residues within 4Å: Chain A: G.114 Chain B: N.21, S.22, E.95, D.96, S.97, D.99, D.101, D.104 Ligands: CA.4, CA.5 4 PLIP interactions: 3 interactions with chain B, 1 interactions with chain A Hydrogen bonds: B:D.96, B:D.99, A:G.114 Water bridges: B:A.23 GOL.9: 11 residues within 4Å: Chain C: N.21, S.22, E.95, D.96, S.97, D.99, D.101, D.104 Chain D: G.114 Ligands: CA.7, CA.8 5 PLIP interactions: 4 interactions with chain C, 1 interactions with chain D Hydrogen bonds: C:D.96, C:D.99, D:G.114 Water bridges: C:A.23, C:D.99 GOL.12: 11 residues within 4Å: Chain C: G.114 Chain D: N.21, S.22, E.95, D.96, S.97, D.99, D.101, D.104 Ligands: CA.10, CA.11 5 PLIP interactions: 1 interactions with chain C, 4 interactions with chain D Hydrogen bonds: C:G.114, D:D.96, D:D.104 Water bridges: D:A.23, D:T.98

1 x EDO: 1,2-ETHANEDIOL(Non-functional Binders)

EDO.13: 2 residues within 4Å: Chain D: E.35, T.36 2 PLIP interactions: 2 interactions with chain D Hydrogen bonds: D:T.36 Water bridges: D:T.36

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Sommer, R. et al., The virulence factor LecB varies in clinical isolates: consequences for ligand binding and drug discovery. Chem Sci (2016)

Release Date

2016-05-25

Peptides

FUCOSE-BINDING LECTIN PA-IIL: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

FUCOSE-BINDING LECTIN PA-IIL

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