SMTL ID : 5ody.1

Galectin-3C in complex with dithiogalactoside derivative

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.15 Å

Oligo State

monomer

Ligands

1 x 9SK: 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one(Non-covalent)

9SK.1: 13 residues within 4Å: Chain A: R.32, I.33, A.34, H.46, N.48, R.50, V.60, N.62, W.69, E.72, R.74, S.125, G.126 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:A.34 Hydrogen bonds: A:H.46, A:R.50, A:R.50, A:N.62, A:E.72, A:E.72, A:R.74 Water bridges: A:R.32, A:R.32, A:W.69 pi-Stacking: A:H.46 pi-Cation interactions: A:R.32

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Peterson, K. et al., Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity. J. Med. Chem. (2018)

Release Date

2018-05-23

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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