MolNFT v1 · #104158 · protein

Galectin-1 in complex with a click-activated N-acetyllactosamine

4Q27: “Galectin-1 in complex with a click-activated N-acetyllactosamine”. X-ray diffraction, 3 ligands (TVS, TVV, SO4), 2 pockets (best druggability 0.46). MolNFT v1 #104158 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4Q27
Type: protein
Length: 266 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Galectin-1
UniProt: P09382
Ligands: TVS, TVV, SO4
Pockets: 2 · best druggability 0.46

Structure

x-ray diffraction · 2 distinct chains · 2% helix, 63% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Galectin-1	protein	133	2% helix, 65% strand	P09382
B	Galectin-1	protein	133	2% helix, 61% strand	P09382

Ligands and binding sites

TVS · prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside · ligand · 2 copies · chains A, B
TVV · 3-O-prop-2-yn-1-yl-beta-D-galactopyranose · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · chains B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	83	0.46	0.81	19	empty
2	97	0.42	0.77	17	empty

Interfaces

1 interface between chains.

A–B · 588 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (artifact).

Compared structures

4Q27 · Galectin-1 in Complex with a Click-Activated N-Acetyllactosamine · the same entry in another collection · chain A against A, TM-score 1.00
P09382 · AlphaFold monomer V2.0 prediction for galectin-1 (P09382) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P09382
Elsewhere: RCSB PDB 4Q27 · PDBe 4Q27 · UniProt P09382

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