SMTL ID : 2vuc.1

PA-IIL lectin from Pseudomonas aeruginosa complexed with Fucose- derived glycomimetics

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.30 Å

Oligo State

homo-tetramer

Ligands

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

FUC.1: 11 residues within 4Å: Chain A: N.21, S.22, S.23, E.95, D.96, D.99, D.101, D.104 Chain B: G.114 Ligands: CA.2, CA.3 8 PLIP interactions: 8 interactions with chain A Hydrogen bonds: A:S.23, A:D.96, A:D.101, A:D.104 Water bridges: A:S.23, A:E.95, A:D.96, A:D.99

8 x CA: CALCIUM ION(Non-covalent)

CA.2: 7 residues within 4Å: Chain A: N.21, D.101, N.103, D.104 Chain B: G.114 Ligands: FUC.1, 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.3: 6 residues within 4Å: Chain A: E.95, D.99, D.101, D.104 Ligands: FUC.1, CA.2 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.7: 7 residues within 4Å: Chain A: G.114 Chain B: N.21, D.101, N.103, D.104 Ligands: YX0.5, CA.8 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.8: 6 residues within 4Å: Chain B: E.95, D.99, D.101, D.104 Ligands: YX0.5, CA.7 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.10: 6 residues within 4Å: Chain C: E.95, D.99, D.101, D.104 Ligands: YX0.9, 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: YX0.9, 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 C: G.114 Chain D: N.21, D.101, N.103, D.104 Ligands: YX0.12, CA.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 CA.14: 6 residues within 4Å: Chain D: E.95, D.99, D.101, D.104 Ligands: YX0.12, CA.13 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

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

SO4.4: 1 residues within 4Å: Chain D: R.72 1 PLIP interactions: 1 interactions with chain D Salt bridges: D:R.72 SO4.6: 4 residues within 4Å: Chain B: Q.43, S.44, N.46, A.48 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:S.44 Water bridges: B:N.46, B:N.46

3 x YX0: [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside

YX0.5: 14 residues within 4Å: Chain A: G.114 Chain B: N.21, S.22, S.23, G.24, V.69, E.95, D.96, G.97, D.99, D.101, D.104 Ligands: CA.7, CA.8 6 PLIP interactions: 1 interactions with chain A, 5 interactions with chain B Hydrogen bonds: A:G.114, B:S.23, B:D.96 Hydrophobic interactions: B:V.69 Water bridges: B:S.23, B:D.99 YX0.9: 14 residues within 4Å: Chain C: N.21, S.22, S.23, G.24, V.69, E.95, D.96, G.97, D.99, D.101, D.104 Chain D: G.114 Ligands: CA.10, CA.11 7 PLIP interactions: 6 interactions with chain C, 1 interactions with chain D Hydrophobic interactions: C:V.69 Hydrogen bonds: C:S.23, C:D.96, D:G.114 Water bridges: C:S.23, C:T.25, C:D.99 YX0.12: 12 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: CA.13, CA.14 3 PLIP interactions: 3 interactions with chain D Hydrogen bonds: D:S.23, D:D.96, D:D.101

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Beha, S. et al., Fucose-Derived Glycomimetics as High Affinity Ligands for Bacterial Lectin Pa-Iil from Pseudomonas Aeruginosa. To be Published

Release Date

2009-07-21

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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