SMTL ID : 2e7q.1 (1 other biounit)

Crystal structure of basic winged bean lectin in complex with b blood group trisaccharide

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.75 Å

Oligo State

homo-dimer

Ligands

3 x NAG- FUC- NAG: alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose

NAG-FUC-NAG.1: 5 residues within 4Å: Chain A: F.80, R.82, P.83, Q.217, N.219 No protein-ligand interaction detected (PLIP) NAG-FUC-NAG.2: 1 residues within 4Å: Chain A: N.44 No protein-ligand interaction detected (PLIP) NAG-FUC-NAG.4: 4 residues within 4Å: Chain B: F.80, R.82, P.83, N.219 No protein-ligand interaction detected (PLIP)

2 x GLC- GAL- GLA: alpha-D-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose

GLC-GAL-GLA.3: 12 residues within 4Å: Chain A: H.84, D.87, G.104, G.105, F.126, N.128, G.211, D.212, S.214, G.215, K.216, A.220 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:S.214, A:S.214, A:D.87, A:G.105, A:N.128, A:N.128, A:D.212, A:K.216, A:K.216 GLC-GAL-GLA.6: 11 residues within 4Å: Chain B: H.84, D.87, G.104, G.105, F.126, N.128, G.211, D.212, S.214, G.215, A.220 7 PLIP interactions: 7 interactions with chain B Hydrogen bonds: B:S.214, B:S.214, B:D.87, B:G.105, B:N.128, B:N.128, B:D.212 Water bridges: B:G.215, B:G.215

1 x NAG- FUC- NDG: alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose

NAG-FUC-NDG.5: 2 residues within 4Å: Chain B: N.44, P.213 2 PLIP interactions: 2 interactions with chain B Hydrophobic interactions: B:P.213 Hydrogen bonds: B:N.44

2 x CA: CALCIUM ION(Non-covalent)

CA.7: 4 residues within 4Å: Chain A: D.124, F.126, N.128, D.131 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.124, A:D.124, A:F.126, A:D.131, H2O.2 CA.9: 4 residues within 4Å: Chain B: D.124, F.126, N.128, D.131 5 PLIP interactions: 4 interactions with chain B, 1 Ligand-Water interactions Metal complexes: B:D.124, B:D.124, B:F.126, B:D.131, H2O.4

2 x MN: MANGANESE (II) ION(Non-covalent)

MN.8: 4 residues within 4Å: Chain A: E.122, D.124, D.131, H.136 6 PLIP interactions: 4 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:E.122, A:D.124, A:D.131, A:H.136, H2O.2, H2O.2 MN.10: 4 residues within 4Å: Chain B: E.122, D.124, D.131, H.136 6 PLIP interactions: 4 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:E.122, B:D.124, B:D.131, B:H.136, H2O.4, H2O.4

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Kulkarni, K.A. et al., Generation of blood group specificity: New insights from structural studies on the complexes of A- and B-reactive saccharides with basic winged bean agglutinin. Proteins (2007)

Release Date

2007-06-19

Peptides

Basic agglutinin: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Basic agglutinin

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