SMTL ID : 6q0q.1

Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-(1-{3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranosyl}-1,2,3-triazol-4-yl)-methyl-b-D-galactopyranoside

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.99 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 P8G: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol(Non-covalent)

P8G.2: 9 residues within 4Å: Chain A: H.47, N.49, R.51, E.54, N.55, N.63, W.70, E.73, R.75 6 PLIP interactions: 6 interactions with chain A Hydrogen bonds: A:R.51, A:R.51, A:N.55, A:N.63, A:R.75 Water bridges: A:N.49

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Dussouy, C. et al., Linear triazole-linked pseudo oligogalactosides as scaffolds for galectin inhibitor development. Chem.Biol.Drug Des. (2020)

Release Date

2020-04-29

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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