SMTL ID : 1kjr.1

Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.55 Å

Oligo State

monomer

Ligands

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

NAG-GAL.1: 8 residues within 4Å: Chain A: H.54, N.56, R.58, N.70, W.77, E.80, R.82 Ligands: BEK.2 6 PLIP interactions: 6 interactions with chain A Hydrogen bonds: A:N.56, A:R.58, A:N.70, A:E.80, A:R.58, A:R.58, A:R.82 Water bridges: A:N.56, A:E.61, A:E.61, A:W.77

1 x BEK: 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE(Non-covalent)

BEK.2: 7 residues within 4Å: Chain A: R.40, A.42, H.54, N.56, W.77, G.134 Ligands: NAG-GAL.1 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:R.40 Water bridges: A:N.56, A:R.58, A:S.133 pi-Cation interactions: A:R.40

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

CL.3: 3 residues within 4Å: Chain A: V.121, K.122, K.123 Ligand excluded by PLIP

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Sorme, P. et al., Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction. J.Am.Chem.Soc. (2005)

Release Date

2005-04-12

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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