SMTL ID : 1ovs.1 (2 other biounits)

LecB (PA-LII) in complex with core trimannoside

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.75 Å

Oligo State

homo-tetramer

Ligands

2 x MAN- MAN: alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose(Non-covalent)

MAN-MAN.1: 12 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: CA.3, CA.4 7 PLIP interactions: 1 interactions with chain B, 6 interactions with chain A Hydrogen bonds: B:G.114, A:S.23, A:D.101, A:D.104, A:D.104 Water bridges: A:D.96, A:D.96 MAN-MAN.2: 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.5, CA.6 6 PLIP interactions: 1 interactions with chain A, 5 interactions with chain B Hydrogen bonds: A:G.114, B:S.23, B:D.99, B:D.104, B:D.104 Water bridges: B:D.99

8 x CA: CALCIUM ION(Non-covalent)

CA.3: 6 residues within 4Å: Chain A: E.95, D.99, D.101, D.104 Ligands: MAN-MAN.1, 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: 7 residues within 4Å: Chain A: N.21, D.101, N.103, D.104 Chain B: G.114 Ligands: MAN-MAN.1, CA.3 4 PLIP interactions: 3 interactions with chain A, 1 interactions with chain B Metal complexes: A:N.21, A:D.101, A:D.104, B:G.114 CA.5: 6 residues within 4Å: Chain B: E.95, D.99, D.101, D.104 Ligands: MAN-MAN.2, CA.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.6: 7 residues within 4Å: Chain A: G.114 Chain B: N.21, D.101, N.103, D.104 Ligands: MAN-MAN.2, CA.5 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.9: 6 residues within 4Å: Chain C: E.95, D.99, D.101, D.104 Ligands: MAN.7, CA.10 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.10: 7 residues within 4Å: Chain C: N.21, D.101, N.103, D.104 Chain D: G.114 Ligands: MAN.7, CA.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.11: 4 residues within 4Å: Chain D: E.95, D.99, D.104 Ligands: CA.12 5 PLIP interactions: 4 interactions with chain D, 1 Ligand-Water interactions Metal complexes: D:E.95, D:E.95, D:D.99, D:D.104, H2O.12 CA.12: 4 residues within 4Å: Chain D: N.21, N.103, D.104 Ligands: CA.11 3 PLIP interactions: 2 interactions with chain D, 1 Ligand-Water interactions Metal complexes: D:N.21, D:D.104, H2O.13

2 x MAN: alpha-D-mannopyranose(Non-covalent)

MAN.7: 13 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: MAN.8, CA.9, CA.10 4 PLIP interactions: 3 interactions with chain C, 1 interactions with chain D Hydrogen bonds: C:S.23, C:D.99, C:D.104, D:G.114 MAN.8: 1 residues within 4Å: Ligands: MAN.7 No protein-ligand interaction detected (PLIP)

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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