SMTL ID : 7rgz.1

Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside

Coordinates

PDB Format Compare

Method

X-RAY DIFFRACTION 1.49 Å

Oligo State

monomer

Ligands

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

CL.1: 3 residues within 4Å: Chain A: V.113, K.114, K.115 Ligand excluded by PLIP CL.2: 3 residues within 4Å: Chain A: L.2, I.3, Y.6 Ligand excluded by PLIP

1 x 5A4: methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside(Non-covalent)

5A4.3: 9 residues within 4Å: Chain A: R.32, H.46, N.48, R.50, N.52, E.53, N.62, W.69, E.72 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:R.50 Hydrogen bonds: A:H.46, A:R.50, A:N.62 Water bridges: A:R.50, A:R.50, A:K.64 Salt bridges: A:H.46, A:R.50, A:R.50 pi-Cation interactions: A:R.32, A:R.50 Halogen bonds: A:N.52

Links

RCSB   PDBe   PDBe-KB   PDBj   PDBsum   CATH   PLIP

Citation

Bum-Erdene, K. et al., Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia. J.Med.Chem. (2022)

Release Date

2022-07-13

Peptides

Galectin-3: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Galectin-3

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