SMTL ID : 1ona.1

CO-CRYSTALS OF CONCANAVALIN A WITH METHYL-3,6-DI-O-(ALPHA-D-MANNOPYRANOSYL)-ALPHA-D-MANNOPYRANOSIDE

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.35 Å

Oligo State

homo-tetramer

Ligands

4 x MMA- MAN- MAN: alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]methyl alpha-D-mannopyranoside

MMA-MAN-MAN.1: 12 residues within 4Å: Chain A: Y.12, P.13, N.14, T.15, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:N.14, A:G.98, A:L.99, A:Y.100, A:Y.100, A:D.208, A:R.228, A:Y.12, A:Y.12, A:R.228 Water bridges: A:T.226, A:N.14 MMA-MAN-MAN.2: 12 residues within 4Å: Chain B: Y.12, P.13, N.14, T.15, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:N.14, B:G.98, B:L.99, B:Y.100, B:Y.100, B:R.228, B:R.228, B:Y.12, B:Y.12, B:D.16 MMA-MAN-MAN.3: 12 residues within 4Å: Chain C: Y.12, P.13, N.14, T.15, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 3 PLIP interactions: 3 interactions with chain C Hydrogen bonds: C:N.14, C:N.14, C:G.98, C:L.99, C:Y.100, C:Y.100, C:R.228, C:Y.12 Water bridges: C:R.228, C:R.228, C:R.228 MMA-MAN-MAN.4: 12 residues within 4Å: Chain D: Y.12, P.13, N.14, T.15, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 2 PLIP interactions: 2 interactions with chain D Hydrogen bonds: D:N.14, D:G.98, D:L.99, D:Y.100, D:Y.100, D:R.228, D:Y.12, D:R.228

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

MN.5: 4 residues within 4Å: Chain A: E.8, D.10, D.19, H.24 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:E.8, A:D.10, A:D.19, A:H.24, H2O.1 MN.7: 4 residues within 4Å: Chain C: E.8, D.10, D.19, H.24 5 PLIP interactions: 4 interactions with chain C, 1 Ligand-Water interactions Metal complexes: C:E.8, C:D.10, C:D.19, C:H.24, H2O.5 MN.9: 5 residues within 4Å: Chain D: E.8, D.10, D.19, H.24, S.34 5 PLIP interactions: 4 interactions with chain D, 1 Ligand-Water interactions Metal complexes: D:E.8, D:D.10, D:D.19, D:H.24, H2O.7 MN.11: 5 residues within 4Å: Chain B: E.8, D.10, D.19, H.24, S.34 6 PLIP interactions: 4 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:E.8, B:D.10, B:D.19, B:H.24, H2O.3, H2O.3

4 x CA: CALCIUM ION(Non-covalent)

CA.6: 4 residues within 4Å: Chain A: D.10, Y.12, N.14, D.19 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.10, A:D.10, A:Y.12, A:D.19, H2O.1 CA.8: 4 residues within 4Å: Chain C: D.10, Y.12, N.14, D.19 5 PLIP interactions: 3 interactions with chain C, 2 Ligand-Water interactions Metal complexes: C:D.10, C:D.10, C:Y.12, H2O.4, H2O.4 CA.10: 4 residues within 4Å: Chain D: D.10, Y.12, N.14, D.19 5 PLIP interactions: 3 interactions with chain D, 2 Ligand-Water interactions Metal complexes: D:D.10, D:Y.12, D:D.19, H2O.6, H2O.7 CA.12: 4 residues within 4Å: Chain B: D.10, Y.12, N.14, D.19 5 PLIP interactions: 4 interactions with chain B, 1 Ligand-Water interactions Metal complexes: B:D.10, B:D.10, B:Y.12, B:D.19, H2O.3

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Loris, R. et al., A structure of the complex between concanavalin A and methyl-3,6-di-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside reveals two binding modes. J.Biol.Chem. (1996)

Release Date

1997-09-17

Peptides

CONCANAVALIN A: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

CONCANAVALIN A

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