SMTL ID : 6f83.1

Crystal Structure of Human Galectin-1 in Complex With Thienyl-1,2, 3-triazolyl Thiodigalactoside Inhibitor

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.20 Å

Oligo State

homo-dimer

Ligands

2 x 5KT: 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside(Non-covalent)

5KT.1: 12 residues within 4Å: Chain A: S.29, V.31, H.44, N.46, R.48, H.52, N.61, W.68, E.71, R.73, D.123, G.124 9 PLIP interactions: 9 interactions with chain A Hydrophobic interactions: A:V.31 Hydrogen bonds: A:H.44, A:R.48, A:R.48, A:N.61, A:E.71, A:R.73 pi-Cation interactions: A:H.44, A:R.73 5KT.2: 13 residues within 4Å: Chain B: S.29, V.31, H.44, N.46, R.48, H.52, G.53, D.54, N.61, E.71, R.73, D.123, G.124 9 PLIP interactions: 9 interactions with chain B Hydrophobic interactions: B:V.31 Hydrogen bonds: B:H.44, B:R.48, B:R.48, B:N.61, B:E.71, B:R.73 Water bridges: B:H.44 pi-Cation interactions: B:H.44

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Peterson, A. et al., Aromatic heterocycle galectin-1 interactions for selective single-digit nM affinity ligands. To be published

Release Date

2019-01-30

Peptides

Galectin-1: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Galectin-1

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