SMTL ID : 5a6x.1

Structure of the LecB lectin from Pseudomonas aeruginosa strain PA14 in complex with alpha-methyl-fucoside

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.55 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, MFU.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, MFU.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, MFU.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, MFU.6 4 PLIP interactions: 1 interactions with chain A, 3 interactions with chain B Metal complexes: A:G.114, B:N.21, B:D.101, B:D.104 CA.7: 6 residues within 4Å: Chain C: E.95, D.99, D.101, D.104 Ligands: CA.8, MFU.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, MFU.9 4 PLIP interactions: 1 interactions with chain D, 3 interactions with chain C Metal complexes: D:G.114, C:N.21, C:D.101, C:D.104 CA.10: 6 residues within 4Å: Chain D: E.95, D.99, D.101, D.104 Ligands: CA.11, MFU.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, MFU.12 4 PLIP interactions: 3 interactions with chain D, 1 interactions with chain C Metal complexes: D:N.21, D:D.101, D:D.104, C:G.114

4 x MFU: methyl alpha-L-fucopyranoside(Non-covalent)

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

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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