SMTL ID : 6qlq.1

Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 4

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.08 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 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:K.121

1 x J4E: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol(Non-covalent)

J4E.2: 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, S.125, G.126 Ligands: CL.3 10 PLIP interactions: 10 interactions with chain A Hydrophobic interactions: A:R.32, A:A.34 Hydrogen bonds: A:H.46, A:R.50, A:N.62, A:E.72 Water bridges: A:R.50, A:K.64 pi-Cation interactions: A:R.32, A:H.46

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

CL.3: 4 residues within 4Å: Chain A: R.32, N.48, R.50 Ligands: J4E.2 Ligand excluded by PLIP

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
B

Galectin-3

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