SMTL ID : 4lk7.1 (2 other biounits)

Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with Resorufin-b-D-galactopyranoside at 1.76 A Resolution

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.76 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: GAL.3 3 PLIP interactions: 3 interactions with chain A Metal complexes: A:Y.36, A:D.100, A:T.104 CA.4: 6 residues within 4Å: Chain B: Y.36, D.100, T.104, N.107, N.108 Ligands: GAL.6 3 PLIP interactions: 3 interactions with chain B Metal complexes: B:Y.36, B:D.100, B:T.104 CA.7: 6 residues within 4Å: Chain C: Y.36, D.100, T.104, N.107, N.108 Ligands: GAL.9 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.36, C:D.100, C:T.104 CA.10: 6 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107, N.108 Ligands: GAL.12 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.36, D:D.100, D:T.104

4 x 04G: 7-hydroxy-3H-phenoxazin-3-one(Non-covalent)

04G.2: 6 residues within 4Å: Chain A: Y.36, P.38, H.50, P.51, Q.53 Ligands: GAL.3 4 PLIP interactions: 4 interactions with chain A Hydrophobic interactions: A:P.38, A:P.51 Hydrogen bonds: A:Q.53 Water bridges: A:H.50 04G.5: 5 residues within 4Å: Chain B: Y.36, H.50, P.51, Q.53 Ligands: GAL.6 3 PLIP interactions: 3 interactions with chain B Hydrophobic interactions: B:P.51 Hydrogen bonds: B:Q.53 Water bridges: B:N.107 04G.8: 6 residues within 4Å: Chain C: Y.36, P.38, H.50, P.51, Q.53 Ligands: GAL.9 5 PLIP interactions: 5 interactions with chain C Hydrophobic interactions: C:P.38, C:P.51 Hydrogen bonds: C:Q.53 Water bridges: C:N.107 pi-Cation interactions: C:H.50 04G.11: 4 residues within 4Å: Chain D: Y.36, H.50, Q.53 Ligands: GAL.12 3 PLIP interactions: 3 interactions with chain D Hydrogen bonds: D:Q.53 Water bridges: D:N.107 pi-Stacking: D:H.50

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

GAL.3: 9 residues within 4Å: Chain A: Y.36, H.50, Q.53, D.100, V.101, T.104, N.107 Ligands: CA.1, 04G.2 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:D.100, A:N.107 Water bridges: A:H.50, A:P.51, A:Q.53 GAL.6: 10 residues within 4Å: Chain B: Y.36, H.50, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.4, 04G.5 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:D.100, B:N.107 Water bridges: B:H.50, B:P.51 GAL.9: 9 residues within 4Å: Chain C: Y.36, H.50, Q.53, D.100, V.101, T.104, N.107 Ligands: CA.7, 04G.8 3 PLIP interactions: 3 interactions with chain C Hydrogen bonds: C:D.100, C:N.107 Water bridges: C:P.51 GAL.12: 8 residues within 4Å: Chain D: Y.36, H.50, Q.53, D.100, T.104, N.107 Ligands: CA.10, 04G.11 5 PLIP interactions: 5 interactions with chain D Hydrogen bonds: D:D.100, D:N.107 Water bridges: D:H.50, D:T.104, D:N.107

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

Related Entries With Identical Sequence