SMTL ID : 6qls.1

Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.05 Å

Oligo State

monomer

Ligands

1 x HRK: (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-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol(Non-covalent)

HRK.1: 14 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 Ligands: CL.2 17 PLIP interactions: 17 interactions with chain A Hydrophobic interactions: A:R.32, 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:H.46, A:W.69, A:W.69, A:R.74 pi-Stacking: A:H.46 pi-Cation interactions: A:R.32

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

CL.2: 4 residues within 4Å: Chain A: R.32, N.48, R.50 Ligands: HRK.1 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
A

Galectin-3

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