SMTL ID : 1qdc.1

MAN(APLHA1-6)MAN(ALPHA1-O)METHYL CONCANAVALIN A COMPLEX

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.00 Å

Oligo State

homo-tetramer

Ligands

4 x MMA- MAN: alpha-D-mannopyranose-(1-6)-methyl alpha-D-mannopyranoside(Non-covalent)

MMA-MAN.1: 10 residues within 4Å: Chain A: Y.12, N.14, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 6 PLIP interactions: 6 interactions with chain A Hydrogen bonds: A:N.14, A:G.98, A:L.99, A:Y.100, A:Y.100, A:R.228, A:Y.12, A:Y.12, A:D.16 Water bridges: A:R.228, A:P.13, A:D.16, A:R.228 MMA-MAN.2: 10 residues within 4Å: Chain B: Y.12, N.14, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 4 PLIP interactions: 4 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:Y.12, B:Y.12, B:D.16 Water bridges: B:N.14 MMA-MAN.3: 10 residues within 4Å: Chain C: Y.12, N.14, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 5 PLIP interactions: 5 interactions with chain C Hydrogen bonds: C:N.14, C:G.98, C:L.99, C:Y.100, C:Y.100, C:R.228, C:Y.12, C:D.16 Water bridges: C:R.228, C:N.14, C:D.16, C:D.16 MMA-MAN.4: 10 residues within 4Å: Chain D: Y.12, N.14, D.16, G.98, L.99, Y.100, A.207, D.208, G.227, R.228 3 PLIP interactions: 3 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 Water bridges: D:N.14, 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 6 PLIP interactions: 4 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:E.8, A:D.10, A:D.19, A:H.24, H2O.1, H2O.1 MN.8: 4 residues within 4Å: Chain B: E.8, D.10, D.19, H.24 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.5, H2O.5 MN.10: 5 residues within 4Å: Chain C: E.8, D.10, D.19, H.24, S.34 6 PLIP interactions: 4 interactions with chain C, 2 Ligand-Water interactions Metal complexes: C:E.8, C:D.10, C:D.19, C:H.24, H2O.9, H2O.9 MN.12: 4 residues within 4Å: Chain D: E.8, D.10, D.19, H.24 6 PLIP interactions: 4 interactions with chain D, 2 Ligand-Water interactions Metal complexes: D:E.8, D:D.10, D:D.19, D:H.24, H2O.13, H2O.13

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: 3 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:D.10, A:Y.12, A:D.19, H2O.1, H2O.1 CA.9: 4 residues within 4Å: Chain B: D.10, Y.12, N.14, D.19 5 PLIP interactions: 3 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:D.10, B:Y.12, B:D.19, H2O.5, H2O.5 CA.11: 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:Y.12, C:D.19, H2O.9, H2O.9 CA.13: 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.12, H2O.12

1 x CL: CHLORIDE ION(Non-functional Binders)

CL.7: 1 residues within 4Å: Chain A: R.228 Ligand excluded by PLIP

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Bouckaert, J. et al., The crystal structures of Man(alpha1-3)Man(alpha1-O)Me and Man(alpha1-6)Man(alpha1-O)Me in complex with concanavalin A. J.Biol.Chem. (1999)

Release Date

1999-10-14

Peptides

PROTEIN (CONCANAVALIN A): ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

PROTEIN (CONCANAVALIN A)

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