SMTL ID : 1c57.1

DIRECT DETERMINATION OF THE POSITIONS OF DEUTERIUM ATOMS OF BOUND WATER IN CONCANAVALIN A BY NEUTRON LAUE CRYSTALLOGRAPHY

Coordinates

PDB Format

Method

NEUTRON DIFFRACTION 2.40 Å

Oligo State

homo-tetramer

Ligands

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

MN.1: 5 residues within 4Å: Chain A: E.8, D.10, D.19, H.24, S.34 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.3: 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.7, H2O.7 MN.5: 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.13, H2O.13 MN.7: 5 residues within 4Å: Chain D: E.8, D.10, D.19, H.24, S.34 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.18, H2O.19

4 x CA: CALCIUM ION(Non-covalent)

CA.2: 5 residues within 4Å: Chain A: D.10, Y.12, N.14, D.19, H.24 5 PLIP interactions: 3 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:D.10, A:Y.12, A:D.19, H2O.2, H2O.2 CA.4: 5 residues within 4Å: Chain B: D.10, Y.12, N.14, D.19, H.24 5 PLIP interactions: 3 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:D.10, B:Y.12, B:D.19, H2O.7, H2O.7 CA.6: 5 residues within 4Å: Chain C: D.10, Y.12, N.14, D.19, H.24 5 PLIP interactions: 3 interactions with chain C, 2 Ligand-Water interactions Metal complexes: C:D.10, C:Y.12, C:D.19, H2O.13, H2O.13 CA.8: 5 residues within 4Å: Chain D: D.10, Y.12, N.14, D.19, H.24 5 PLIP interactions: 3 interactions with chain D, 2 Ligand-Water interactions Metal complexes: D:D.10, D:Y.12, D:D.19, H2O.19, H2O.19

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Habash, J. et al., Direct determination of the positions of the deuterium atoms of the bound water in -concanavalin A by neutron Laue crystallography. Acta Crystallogr.,Sect.D (2000)

Release Date

2000-05-08

Peptides

Concanavalin-Br: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
A

C
A

D
A

Concanavalin-Br

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