SMTL ID : 4ljh.1

Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with 1-Methyl-3-indolyl-b-D-galactopyranoside at 1.45 A Resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.45 Å

Oligo State

homo-tetramer

Ligands

4 x CA: CALCIUM ION(Non-covalent)

CA.1: 6 residues within 4Å: Chain A: Y.37, D.101, T.105, N.108, N.109 Ligands: GAL.3 3 PLIP interactions: 3 interactions with chain A Metal complexes: A:Y.37, A:D.101, A:T.105 CA.4: 6 residues within 4Å: Chain B: Y.37, D.101, T.105, N.108, N.109 Ligands: GAL.6 3 PLIP interactions: 3 interactions with chain B Metal complexes: B:Y.37, B:D.101, B:T.105 CA.7: 6 residues within 4Å: Chain C: Y.37, D.101, T.105, N.108, N.109 Ligands: GAL.9 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.37, C:D.101, C:T.105 CA.10: 6 residues within 4Å: Chain D: Y.37, D.101, T.105, N.108, N.109 Ligands: GAL.12 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.37, D:D.101, D:T.105

4 x MHD: 1-methyl-1H-indol-3-ol(Non-covalent)

MHD.2: 5 residues within 4Å: Chain A: Y.37, P.39, H.51, Q.54 Ligands: GAL.3 2 PLIP interactions: 2 interactions with chain A Hydrophobic interactions: A:P.39 pi-Stacking: A:H.51 MHD.5: 5 residues within 4Å: Chain B: Y.37, P.39, H.51, Q.54 Ligands: GAL.6 3 PLIP interactions: 3 interactions with chain B Hydrophobic interactions: B:P.39 Water bridges: B:N.108 pi-Stacking: B:H.51 MHD.8: 5 residues within 4Å: Chain C: Y.37, P.39, H.51, Q.54 Ligands: GAL.9 3 PLIP interactions: 3 interactions with chain C Hydrophobic interactions: C:P.39 Water bridges: C:N.108 pi-Stacking: C:H.51 MHD.11: 4 residues within 4Å: Chain D: Y.37, H.51, Q.54 Ligands: GAL.12 2 PLIP interactions: 2 interactions with chain D Water bridges: D:N.108 pi-Stacking: D:H.51

4 x GAL: beta-D-galactopyranose(Non-covalent)

GAL.3: 9 residues within 4Å: Chain A: Y.37, H.51, Q.54, D.101, V.102, T.105, N.108 Ligands: CA.1, MHD.2 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:D.101, A:N.108 Water bridges: A:H.51, A:P.52 GAL.6: 9 residues within 4Å: Chain B: Y.37, H.51, Q.54, D.101, V.102, T.105, N.108 Ligands: CA.4, MHD.5 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:D.101, B:N.108 Water bridges: B:P.52 GAL.9: 9 residues within 4Å: Chain C: Y.37, H.51, Q.54, D.101, V.102, T.105, N.108 Ligands: CA.7, MHD.8 5 PLIP interactions: 5 interactions with chain C Hydrogen bonds: C:D.101, C:N.108 Water bridges: C:H.51, C:P.52, C:N.108 GAL.12: 11 residues within 4Å: Chain D: Y.37, H.51, P.52, Q.54, C.63, D.101, V.102, T.105, N.108 Ligands: CA.10, MHD.11 8 PLIP interactions: 8 interactions with chain D Hydrogen bonds: D:P.52, D:D.101, D:T.105, D:N.108 Water bridges: D:T.105, D:T.105, D:G.107, D:N.108

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Kadam, R.U. et al., CH-pi "T-Shape" Interaction with Histidine Explains Binding of Aromatic Galactosides to Pseudomonas aeruginosa Lectin LecA. Acs Chem.Biol. (2013)

Release Date

2013-10-30

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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