MolNFT v1 · #104140 · protein
Galectin-1 in complex with ligand NB169
4Q1P: “Galectin-1 in complex with ligand NB169”. X-ray diffraction, 2 ligands (2XT, SO4), 2 pockets (best druggability 0.49). MolNFT v1 #104140 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4Q1P
- 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
- 2XT, SO4
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 61% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Galectin-1 | protein | 133 | 0% helix, 61% strand | P09382 |
Ligands and binding sites
- 2XT · propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains B
- BME · Beta-mercaptoethanol · additive · chains A
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 116 | 0.49 | 0.80 | 18 | empty |
| 2 | 84 | 0.44 | 0.80 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 616 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (artifact).
Compared structures
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 4Q1P · PDBe 4Q1P · UniProt P09382
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