MolNFT v1 · #149043 · protein
Crystal structure of a crystallized variant of H-GAL3: gal-3[NTS/VII- IX]
6FOF · Galectin-3,GALECTIN-3: “Crystal structure of a crystallized variant of H-GAL3: gal-3[NTS/VII- IX]”. X-ray diffraction, 3 ligands (BGC, GAL, SO4), 20 pockets (best druggability 0.85). MolNFT v1 #149043 on GenesisL1: 3D structure…
- PDB
- 6FOF
- Type
- protein
- Length
- 1,696 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Galectin-3,GALECTIN-3
- UniProt
- P17931
- Ligands
- BGC, GAL, SO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 2% helix, 60% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C, E, G, B, H, I, J, K, L | Galectin-3,GALECTIN-3 | protein | 138 | 2% helix, 60% strand | P17931 |
| D | Galectin-3,GALECTIN-3 | protein | 150 | 2% helix, 58% strand | P17931 |
| A | Galectin-3,GALECTIN-3 | protein | 153 | 2% helix, 59% strand | P17931 |
| F | Galectin-3,GALECTIN-3 | protein | 151 | 2% helix, 61% strand | P17931 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 12 copies · chains C, D, E, G, A, B, F, H, I, J, K, L
- GAL · beta-D-galactopyranose · sugar · 12 copies · chains C, D, E, G, A, B, F, H, I, J, K, L
- SO4 · Sulfate ion · ion · 24 copies · chains C, D, E, A, F, G, B, H, J, L, I, K
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1156 | 0.85 | 0.86 | 126 | BGC, GAL, SO4 |
| 2 | 395 | 0.83 | 0.92 | 46 | SO4 |
| 3 | 372 | 0.82 | 0.92 | 49 | empty |
| 4 | 702 | 0.82 | 0.86 | 90 | BGC, GAL, SO4 |
| 5 | 421 | 0.80 | 0.88 | 69 | BGC, GAL, SO4 |
Interfaces
26 interfaces between chains.
- E–A · 563 Ų buried · 10 hydrogen bonds · protein-protein
- C–F · 556 Ų buried · 8 hydrogen bonds · protein-protein
- B–L · 555 Ų buried · 6 hydrogen bonds · protein-protein
- H–J · 525 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 519 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6FOF · Crystal structure of a crystallized variant of h-Gal3: Gal-3[NTS/VII-IX] · the same entry in another collection · chain C against C, TM-score 1.00
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 P17931
- Elsewhere: RCSB PDB 6FOF · PDBe 6FOF · UniProt P17931
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