SMTL ID : 1oxc.1

LecB (PA-LII) in complex with FUCOSE

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.20 Å

Oligo State

homo-tetramer

Ligands

2 x FUL: beta-L-fucopyranose(Non-covalent)

FUL.1: 13 residues within 4Å: Chain A: N.21, S.22, S.23, E.95, D.96, G.97, D.99, D.101, D.104 Chain B: G.114 Ligands: FUC.2, CA.3, CA.4 5 PLIP interactions: 1 interactions with chain B, 4 interactions with chain A Hydrogen bonds: B:G.114, A:S.23, A:D.96, A:D.104 Water bridges: A:S.23 FUL.12: 14 residues within 4Å: Chain C: G.114 Chain D: N.21, S.22, S.23, G.24, E.95, D.96, G.97, D.99, D.101, D.104 Ligands: CA.13, FUC.14, CA.15 8 PLIP interactions: 1 interactions with chain C, 7 interactions with chain D Hydrogen bonds: C:G.114, D:S.23, D:G.24, D:D.96, D:D.96 Water bridges: D:S.23, D:S.23, D:D.99

4 x FUC: alpha-L-fucopyranose(Non-covalent)

FUC.2: 13 residues within 4Å: Chain A: N.21, S.22, S.23, E.95, D.96, G.97, D.99, D.101, D.104 Chain B: G.114 Ligands: FUL.1, CA.3, CA.4 10 PLIP interactions: 1 interactions with chain B, 9 interactions with chain A Hydrogen bonds: B:G.114, A:S.23, A:D.96, A:D.104 Water bridges: A:S.23, A:S.23, A:S.23, A:S.23, A:E.95, A:D.96 FUC.6: 11 residues within 4Å: Chain A: G.114 Chain B: N.21, S.22, S.23, E.95, D.96, D.99, D.101, D.104 Ligands: CA.7, CA.8 8 PLIP interactions: 7 interactions with chain B, 1 interactions with chain A Hydrogen bonds: B:S.23, B:G.24, B:D.96, B:D.96, B:D.104, A:G.114 Water bridges: B:S.22, B:D.99 FUC.9: 12 residues within 4Å: Chain C: N.21, S.22, S.23, E.95, D.96, G.97, D.99, D.101, D.104 Chain D: G.114 Ligands: CA.10, CA.11 5 PLIP interactions: 4 interactions with chain C, 1 interactions with chain D Hydrogen bonds: C:S.23, C:D.96, C:D.96, C:D.101, D:G.114 FUC.14: 13 residues within 4Å: Chain C: G.114 Chain D: N.21, S.22, S.23, E.95, D.96, G.97, D.99, D.101, D.104 Ligands: FUL.12, CA.13, CA.15 8 PLIP interactions: 1 interactions with chain C, 7 interactions with chain D Hydrogen bonds: C:G.114, D:S.23, D:D.96 Water bridges: D:S.23, D:S.23, D:E.95, D:D.96, D:D.99

8 x CA: CALCIUM ION(Non-covalent)

CA.3: 7 residues within 4Å: Chain A: E.95, D.99, D.101, D.104 Ligands: FUL.1, FUC.2, CA.4 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.4: 8 residues within 4Å: Chain A: N.21, D.101, N.103, D.104 Chain B: G.114 Ligands: FUL.1, FUC.2, CA.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.7: 6 residues within 4Å: Chain B: E.95, D.99, D.101, D.104 Ligands: FUC.6, CA.8 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.8: 7 residues within 4Å: Chain A: G.114 Chain B: N.21, D.101, N.103, D.104 Ligands: FUC.6, CA.7 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.10: 6 residues within 4Å: Chain C: E.95, D.99, D.101, D.104 Ligands: FUC.9, CA.11 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.11: 7 residues within 4Å: Chain C: N.21, D.101, N.103, D.104 Chain D: G.114 Ligands: FUC.9, CA.10 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.13: 7 residues within 4Å: Chain D: E.95, D.99, D.101, D.104 Ligands: FUL.12, FUC.14, CA.15 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.15: 8 residues within 4Å: Chain C: G.114 Chain D: N.21, D.101, N.103, D.104 Ligands: FUL.12, CA.13, FUC.14 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

1 x SO4: SULFATE ION(Non-functional Binders)

SO4.5: 2 residues within 4Å: Chain A: T.12, R.13 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:R.13 Water bridges: A:R.13, A:R.13 Salt bridges: A:R.13

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Loris, R. et al., Structural Basis of Carbohydrate Recognition by the Lectin LecB from Pseudomonas aeruginosa. J.MOL.BIOL. (2003)

Release Date

2003-09-09

Peptides

hypothetical protein LecB: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

hypothetical protein LecB

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