SMTL ID : 3ef2.1 (1 other biounit)

Structure of the Marasmius oreades mushroom lectin (MOA) in complex with Galalpha(1,3)[Fucalpha(1,2)]Gal and Calcium.

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.80 Å

Oligo State

homo-dimer

Ligands

4 x GAL- FUC- GLA: alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose(Non-covalent)

GAL-FUC-GLA.1: 12 residues within 4Å: Chain A: D.20, L.21, K.22, D.23, W.35, Q.36, F.37, T.38, N.43, W.44, H.45, Q.46 7 PLIP interactions: 7 interactions with chain A Hydrophobic interactions: A:W.44 Hydrogen bonds: A:L.21, A:D.23, A:H.45, A:T.38, A:T.38, A:N.43, A:Q.46 Salt bridges: A:H.45 Water bridges: A:W.35, A:T.41, A:W.44 GAL-FUC-GLA.2: 9 residues within 4Å: Chain A: D.72, L.73, Y.74, N.75, W.87, Q.88, N.95, H.97, Q.98 8 PLIP interactions: 8 interactions with chain A Hydrogen bonds: A:L.73, A:N.75, A:N.95, A:N.95, A:Q.98 Water bridges: A:D.72, A:N.75, A:W.87, A:Q.88, A:Q.88, A:T.93, A:T.93, A:Q.98 Salt bridges: A:H.97 GAL-FUC-GLA.4: 12 residues within 4Å: Chain B: D.20, L.21, K.22, D.23, W.35, Q.36, F.37, T.38, N.43, W.44, H.45, Q.46 8 PLIP interactions: 8 interactions with chain B Hydrophobic interactions: B:W.44 Hydrogen bonds: B:L.21, B:D.23, B:T.38, B:T.38, B:T.38, B:N.43 Salt bridges: B:H.45 Water bridges: B:D.20, B:W.35, B:N.43, B:W.44 GAL-FUC-GLA.5: 9 residues within 4Å: Chain B: D.72, L.73, Y.74, N.75, W.87, Q.88, N.95, H.97, Q.98 7 PLIP interactions: 7 interactions with chain B Hydrogen bonds: B:L.73, B:N.75, B:N.95, B:H.97, B:N.95, B:Q.98 Salt bridges: B:H.97 Water bridges: B:W.87, B:Q.88, B:Q.88, B:T.93, B:Q.98

2 x GLA- FUC- GLA: alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]alpha-D-galactopyranose(Non-covalent)

GLA-FUC-GLA.3: 11 residues within 4Å: Chain A: D.123, L.124, V.125, N.126, W.138, T.139, G.140, E.144, N.146, H.148, Q.149 6 PLIP interactions: 6 interactions with chain A Hydrogen bonds: A:T.139, A:E.144, A:N.146, A:Q.149 Water bridges: A:W.138, A:T.139 GLA-FUC-GLA.6: 11 residues within 4Å: Chain B: D.123, L.124, V.125, N.126, W.138, T.139, G.140, E.144, N.146, H.148, Q.149 3 PLIP interactions: 3 interactions with chain B Water bridges: B:N.146 Hydrogen bonds: B:E.144, B:N.146, B:Q.149

8 x CA: CALCIUM ION(Non-functional Binders)(Non-covalent)

CA.7: 6 residues within 4Å: Chain A: Q.211, D.214, D.216, D.217 Chain B: D.183 Ligands: CA.8 5 PLIP interactions: 1 interactions with chain B, 3 interactions with chain A, 1 Ligand-Water interactions Metal complexes: B:D.183, A:Q.211, A:D.216, A:D.217, H2O.1 CA.8: 5 residues within 4Å: Chain A: D.214, D.216 Chain B: L.182, D.183 Ligands: CA.7 6 PLIP interactions: 2 interactions with chain B, 2 interactions with chain A, 2 Ligand-Water interactions Metal complexes: B:L.182, B:D.183, A:D.214, A:D.216, H2O.9, H2O.19 CA.9: 5 residues within 4Å: Chain A: L.182, D.183 Chain B: D.214, D.216 Ligands: CA.14 6 PLIP interactions: 2 interactions with chain A, 2 interactions with chain B, 2 Ligand-Water interactions Metal complexes: A:L.182, A:D.183, B:D.214, B:D.216, H2O.5, H2O.22 CA.11: 1 residues within 4Å: Chain A: S.201 No protein-ligand interaction detected (PLIP) CA.12: 4 residues within 4Å: Chain A: A.13, G.14, V.15, P.16 No protein-ligand interaction detected (PLIP) CA.14: 6 residues within 4Å: Chain A: D.183 Chain B: Q.211, D.214, D.216, D.217 Ligands: CA.9 5 PLIP interactions: 1 interactions with chain A, 3 interactions with chain B, 1 Ligand-Water interactions Metal complexes: A:D.183, B:Q.211, B:D.216, B:D.217, H2O.14 CA.15: 1 residues within 4Å: Chain B: S.201 No protein-ligand interaction detected (PLIP) CA.16: 3 residues within 4Å: Chain B: G.14, V.15, P.16 No protein-ligand interaction detected (PLIP)

2 x ACT: ACETATE ION(Non-functional Binders)

ACT.10: 7 residues within 4Å: Chain A: D.216, L.247, H.257, A.258, Y.289 Chain B: I.181, L.182 5 PLIP interactions: 3 interactions with chain A, 2 interactions with chain B Hydrophobic interactions: A:D.216, A:A.258, B:L.182 Hydrogen bonds: A:Y.289, B:I.181 ACT.13: 8 residues within 4Å: Chain A: I.181, L.182 Chain B: D.216, L.247, A.256, H.257, A.258, Y.289 6 PLIP interactions: 5 interactions with chain B, 1 interactions with chain A Hydrophobic interactions: B:D.216, B:L.247, B:A.258, A:L.182 Hydrogen bonds: B:H.257, B:Y.289

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Grahn, E.M. et al., Structural Characterization of a Lectin from the Mushroom Marasmius oreades in Complex with the Blood Group B Trisaccharide and Calcium. J.Mol.Biol. (2009)

Release Date

2009-06-30

Peptides

Agglutinin: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Agglutinin

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