SMTL ID : 2z48.1 (1 other biounit)

Crystal Structure of Hemolytic Lectin CEL-III Complexed with GalNac

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.70 Å

Oligo State

monomer

Ligands

2 x A2G: 2-acetamido-2-deoxy-alpha-D-galactopyranose(Non-covalent)

A2G.1: 9 residues within 4Å: Chain A: D.23, I.24, V.25, G.26, N.27, Y.36, D.39, L.41 Ligands: CA.7 7 PLIP interactions: 7 interactions with chain A Hydrophobic interactions: A:L.41 Hydrogen bonds: A:I.24, A:G.26, A:D.39, A:D.39 Water bridges: A:D.39, A:D.39 A2G.5: 8 residues within 4Å: Chain A: D.256, V.257, S.258, G.259, D.260, W.269, D.272 Ligands: CA.11 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:D.256, A:G.259 Water bridges: A:D.272, A:D.272, A:D.272

4 x NGA: 2-acetamido-2-deoxy-beta-D-galactopyranose(Non-covalent)

NGA.2: 8 residues within 4Å: Chain A: D.121, I.122, E.123, G.124, S.125, Y.134, Q.137 Ligands: CA.8 6 PLIP interactions: 6 interactions with chain A Hydrogen bonds: A:D.121, A:G.124, A:Q.137, A:Q.137 Water bridges: A:Y.134, A:Q.142 NGA.3: 9 residues within 4Å: Chain A: D.168, V.169, E.170, G.171, S.172, L.179, Y.181, E.184 Ligands: CA.9 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:D.168, A:G.171, A:E.184 Water bridges: A:E.184, A:Q.189 NGA.4: 8 residues within 4Å: Chain A: D.209, V.210, E.211, G.212, S.213, Y.222, D.225 Ligands: CA.10 11 PLIP interactions: 11 interactions with chain A Hydrogen bonds: A:D.209, A:G.212 Water bridges: A:E.211, A:E.211, A:G.212, A:S.213, A:Y.222, A:Y.222, A:D.225, A:D.225, A:Q.230 NGA.6: 7 residues within 4Å: Chain A: D.9, I.48, Q.92, V.107, Y.145, V.146, K.344 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:I.48, A:V.146 Hydrogen bonds: A:Q.92, A:V.146 Water bridges: A:Q.92, A:Q.92, A:R.95, A:V.107, A:V.107, A:V.107, A:V.107, A:S.342, A:D.431

5 x CA: CALCIUM ION(Non-covalent)

CA.7: 5 residues within 4Å: Chain A: D.23, I.24, G.26, D.43 Ligands: A2G.1 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.23, A:I.24, A:G.26, A:D.43, H2O.1 CA.8: 5 residues within 4Å: Chain A: D.121, I.122, G.124, D.141 Ligands: NGA.2 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.121, A:I.122, A:G.124, A:D.141, H2O.3 CA.9: 5 residues within 4Å: Chain A: D.168, V.169, G.171, D.188 Ligands: NGA.3 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.168, A:V.169, A:G.171, A:D.188, H2O.1 CA.10: 5 residues within 4Å: Chain A: D.209, V.210, G.212, D.229 Ligands: NGA.4 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.209, A:V.210, A:G.212, A:D.229, H2O.2 CA.11: 5 residues within 4Å: Chain A: D.256, V.257, G.259, D.276 Ligands: A2G.5 5 PLIP interactions: 4 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:D.256, A:V.257, A:G.259, A:D.276, H2O.1

2 x MG: MAGNESIUM ION(Non-covalent)

MG.12: 5 residues within 4Å: Chain A: N.32, I.33, N.72, V.73, I.131 4 PLIP interactions: 3 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:I.33, A:V.73, A:I.131, H2O.3 MG.13: 6 residues within 4Å: Chain A: N.177, V.178, N.218, V.219, D.265, V.266 4 PLIP interactions: 4 interactions with chain A Metal complexes: A:V.178, A:V.219, A:D.265, A:V.266

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Hatakeyama, T. et al., C-type lectin-like carbohydrate-recognition of the hemolytic lectin CEL-III containing ricin-type beta-trefoil folds. J.Biol.Chem. (2007)

Release Date

2007-10-30

Peptides

Hemolytic lectin CEL-III: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Hemolytic lectin CEL-III

Related Entries With Identical Sequence