SMTL ID : 4yw6.1

Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.40 Å

Oligo State

homo-tetramer

Ligands

4 x CA: CALCIUM ION(Non-covalent)

CA.1: 6 residues within 4Å: Chain A: Y.36, D.100, T.104, N.107, N.108 Ligands: G0P.2 3 PLIP interactions: 3 interactions with chain A Metal complexes: A:Y.36, A:D.100, A:T.104 CA.3: 6 residues within 4Å: Chain B: Y.36, D.100, T.104, N.107, N.108 Ligands: G0P.4 3 PLIP interactions: 3 interactions with chain B Metal complexes: B:Y.36, B:D.100, B:T.104 CA.5: 6 residues within 4Å: Chain C: Y.36, D.100, T.104, N.107, N.108 Ligands: G0P.6 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.36, C:D.100, C:T.104 CA.7: 6 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107, N.108 Ligands: G0P.8 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.36, D:D.100, D:T.104

4 x G0P: N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide(Non-covalent)

G0P.2: 13 residues within 4Å: Chain A: Y.36, G.37, P.38, E.49, H.50, P.51, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.1 10 PLIP interactions: 10 interactions with chain A Hydrophobic interactions: A:Y.36 Hydrogen bonds: A:Q.53, A:T.104, A:T.104, A:T.104, A:N.107 Water bridges: A:H.50, A:P.51 Salt bridges: A:H.50 pi-Stacking: A:H.50 G0P.4: 13 residues within 4Å: Chain B: Y.36, G.37, P.38, E.49, H.50, P.51, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.3 11 PLIP interactions: 11 interactions with chain B Hydrophobic interactions: B:Y.36 Hydrogen bonds: B:Q.53, B:T.104, B:T.104, B:N.107 Water bridges: B:Y.36, B:H.50, B:P.51, B:N.107 Salt bridges: B:H.50 pi-Stacking: B:H.50 G0P.6: 13 residues within 4Å: Chain C: Y.36, G.37, P.38, E.49, H.50, P.51, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.5 11 PLIP interactions: 11 interactions with chain C Hydrophobic interactions: C:Y.36 Hydrogen bonds: C:Q.53, C:T.104, C:T.104, C:N.107 Water bridges: C:H.50, C:H.50, C:P.51, C:N.107 Salt bridges: C:H.50 pi-Stacking: C:H.50 G0P.8: 13 residues within 4Å: Chain D: Y.36, G.37, P.38, E.49, H.50, P.51, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.7 11 PLIP interactions: 11 interactions with chain D Hydrophobic interactions: D:Y.36 Hydrogen bonds: D:Q.53, D:T.104, D:T.104, D:N.107 Water bridges: D:Y.36, D:H.50, D:P.51, D:N.107 Salt bridges: D:H.50 pi-Stacking: D:H.50

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Visini, R. et al., Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA. Acs Chem.Biol. (2015)

Release Date

2015-09-09

Peptides

PA-I galactophilic lectin: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

PA-I galactophilic lectin

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