SMTL ID : 6qlt.1

Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-7

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.15 Å

Oligo State

monomer

Ligands

1 x PEG: DI(HYDROXYETHYL)ETHER(Non-functional Binders)

PEG.1: 9 residues within 4Å: Chain A: P.5, Y.6, N.7, D.36, Q.38, K.121, G.123, I.124, S.125 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:K.121 Water bridges: A:Q.38

1 x J5W: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol(Non-covalent)

J5W.2: 12 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, S.125, G.126 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:R.32, A:A.34 Hydrogen bonds: A:R.50, A:N.62 Water bridges: A:H.46, A:H.46, A:H.46, A:H.46, A:R.50, A:W.69 pi-Stacking: A:H.46 pi-Cation interactions: A:R.32 Halogen bonds: A:N.48

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Kumar, R. et al., Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions. Chemmedchem (2019)

Release Date

2019-07-10

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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