SMTL ID : 4ce8.1

Perdeuterated Pseudomonas aeruginosa Lectin II complex with hydrogenated L-Fucose and Calcium

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 0.90 Å

Oligo State

homo-tetramer

Ligands

8 x CA: CALCIUM ION(Non-covalent)

CA.1: 8 residues within 4Å: Chain A: E.95, D.96, D.99, D.101, Y.102, D.104 Ligands: CA.2, FUC.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: 8 residues within 4Å: Chain A: N.21, S.22, D.101, N.103, D.104 Chain B: G.114 Ligands: CA.1, FUC.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.6: 8 residues within 4Å: Chain B: E.95, D.96, D.99, D.101, Y.102, D.104 Ligands: CA.7, FUC.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.7: 8 residues within 4Å: Chain A: G.114 Chain B: N.21, S.22, D.101, N.103, D.104 Ligands: CA.6, FUC.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.11: 8 residues within 4Å: Chain C: E.95, D.96, D.99, D.101, Y.102, D.104 Ligands: CA.12, FUC.13 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.12: 8 residues within 4Å: Chain C: N.21, S.22, D.101, N.103, D.104 Chain D: G.114 Ligands: CA.11, FUC.13 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.16: 8 residues within 4Å: Chain D: E.95, D.96, D.99, D.101, Y.102, D.104 Ligands: CA.17, FUC.18 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.17: 8 residues within 4Å: Chain C: G.114 Chain D: N.21, S.22, D.101, N.103, D.104 Ligands: CA.16, FUC.18 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 FUC: alpha-L-fucopyranose(Non-covalent)

FUC.3: 14 residues within 4Å: Chain A: N.21, S.22, S.23, G.24, T.45, E.95, D.96, G.97, D.99, D.101, D.104 Chain B: G.114 Ligands: CA.1, CA.2 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:S.23 Water bridges: A:E.95, A:T.98, A:T.98, A:D.99 FUC.8: 14 residues within 4Å: Chain A: G.114 Chain B: N.21, S.22, S.23, G.24, T.45, E.95, D.96, G.97, D.99, D.101, D.104 Ligands: CA.6, CA.7 9 PLIP interactions: 9 interactions with chain B Hydrophobic interactions: B:T.45 Hydrogen bonds: B:S.22, B:S.22, B:S.23, B:D.104 Water bridges: B:S.23, B:S.23, B:S.23, B:E.95 FUC.13: 14 residues within 4Å: Chain C: N.21, S.22, S.23, G.24, T.45, E.95, D.96, G.97, D.99, D.101, D.104 Chain D: G.114 Ligands: CA.11, CA.12 7 PLIP interactions: 7 interactions with chain C Hydrogen bonds: C:N.21, C:S.22, C:S.23 Water bridges: C:S.23, C:S.23, C:S.23, C:E.95 FUC.18: 14 residues within 4Å: Chain C: G.114 Chain D: N.21, S.22, S.23, G.24, T.45, E.95, D.96, G.97, D.99, D.101, D.104 Ligands: CA.16, CA.17 4 PLIP interactions: 4 interactions with chain D Hydrogen bonds: D:N.21, D:S.23 Water bridges: D:E.95, D:D.99

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

SO4.4: 3 residues within 4Å: Chain A: S.44, N.46, A.48 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:N.46 SO4.5: 2 residues within 4Å: Chain A: T.12, R.13 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:R.13 Water bridges: A:N.11, A:N.56, A:L.113 Salt bridges: A:R.13 SO4.9: 2 residues within 4Å: Chain B: A.1 Chain D: A.1 7 PLIP interactions: 3 interactions with chain B, 4 interactions with chain D Hydrogen bonds: B:A.1, B:A.1 Water bridges: B:D.75, D:A.1, D:A.1, D:A.1, D:A.1 SO4.10: 3 residues within 4Å: Chain B: S.44, T.45, N.46 7 PLIP interactions: 7 interactions with chain B Hydrogen bonds: B:S.44, B:T.45, B:T.45, B:T.45, B:N.46 Water bridges: B:Q.43, B:N.46 SO4.14: 3 residues within 4Å: Chain C: P.9, N.88, W.111 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:N.88, C:W.111 SO4.15: 4 residues within 4Å: Chain C: V.32, N.33, G.58, S.59 4 PLIP interactions: 4 interactions with chain C Hydrogen bonds: C:N.33, C:S.59 Water bridges: C:S.60, C:S.60 SO4.19: 4 residues within 4Å: Chain D: S.44, T.45, N.46, A.48 5 PLIP interactions: 5 interactions with chain D Hydrogen bonds: D:T.45, D:N.46, D:N.46 Water bridges: D:Q.43, D:Q.43 SO4.20: 2 residues within 4Å: Chain D: P.9, A.10 2 PLIP interactions: 2 interactions with chain D Hydrogen bonds: D:A.10 Water bridges: D:A.10 SO4.21: 3 residues within 4Å: Chain D: N.11, T.12, R.13 6 PLIP interactions: 6 interactions with chain D Hydrogen bonds: D:R.13 Water bridges: D:R.13, D:R.13, D:L.113, D:L.113 Salt bridges: D:R.13

1 x URE: UREA(Non-functional Binders)

URE.22: 6 residues within 4Å: Chain C: T.45, N.46 Chain D: R.13, V.54, L.113, G.114 3 PLIP interactions: 1 interactions with chain D, 2 interactions with chain C Water bridges: D:L.113, C:N.46 Hydrogen bonds: C:N.46

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Cuypers, M.G. et al., Perdeuterated Pseudomonas Aeruginosa Lectin II Complex with Hydrogenated L Fucose and Calcium. To be Published

Release Date

2014-11-12

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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