SMTL ID : 2xg3.1

Human galectin-3 in complex with a benzamido-N-acetyllactoseamine inhibitor

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.20 Å

Oligo State

monomer

Ligands

1 x NAG- GAL: beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose(Non-functional Binders)

NAG-GAL.1: 10 residues within 4Å: Chain A: H.46, N.48, R.50, E.53, V.60, N.62, W.69, E.72, R.74 Ligands: UNU.3 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:R.50, A:N.62, A:R.50, A:R.50, A:R.74 Water bridges: A:N.48, A:N.48, A:E.53

1 x CL: CHLORIDE ION(Non-covalent)

CL.2: 3 residues within 4Å: Chain A: V.113, K.114, K.115 Ligand excluded by PLIP

1 x UNU: BENZAMIDE(Non-covalent)

UNU.3: 3 residues within 4Å: Chain A: R.32, W.69 Ligands: NAG-GAL.1 2 PLIP interactions: 2 interactions with chain A Water bridges: A:K.64 pi-Cation interactions: A:R.32

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Diehl, C. et al., Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3. J. Am. Chem. Soc. (2010)

Release Date

2010-10-13

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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