SMTL ID : 5exo.1

Crystal structure of Human galectin-3 CRD in complex with methyl 2-O-acetyl-3-O-(2H-chromene-3-yl-methyl)-a-D-galactopyranoside inhibitor

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.50 Å

Oligo State

monomer

Ligands

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

CL.1: 3 residues within 4Å: Chain A: V.114, K.115, K.116 Ligand excluded by PLIP

1 x 5SY: [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate(Non-covalent)

5SY.2: 7 residues within 4Å: Chain A: R.33, H.47, N.49, R.51, N.63, W.70, E.73 9 PLIP interactions: 9 interactions with chain A Hydrogen bonds: A:H.47, A:R.51, A:N.63 Water bridges: A:R.33, A:R.51 Salt bridges: A:R.33, A:R.51, A:R.51 pi-Cation interactions: A:R.33

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Rajput, V.K. et al., A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model. J.Med.Chem. (2016)

Release Date

2016-10-05

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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