MolNFT v1 · #67119 · protein
Structural basis of the prevention of nsaid-induced damage of the gastrointestinal tract by C-terminal half (C-lobe) of bovine colostrum protein lactoferrin: binding and structural studies of C- lobe complex with indomethacin
3IB1 · Lactotransferrin: “Structural basis of the prevention of nsaid-induced damage of the gastrointestinal tract by C-terminal half…”. X-ray diffraction, 8 ligands (IMN, NAG, MAN), 3 pockets (best druggability 0.75). MolNFT v1 #67119 on…
- PDB
- 3IB1
- Type
- protein
- Length
- 341 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lactotransferrin
- EC
- 3.4.21.-
- UniProt
- P24627
- Ligands
- IMN, NAG, MAN, BMA, ZN, FE, CO3, SO4
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lactotransferrin (EC 3.4.21.-) | protein | 341 | 32% helix, 18% strand | P24627 |
Ligands and binding sites
- IMN · Indomethacin · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A
- MAN · alpha-D-mannopyranose · sugar · 4 copies · chains A
- BMA · beta-D-mannopyranose · sugar
- ZN · Zinc ion · metal · 2 copies · chains A
- FE · Fe (III) ion · metal · chains A
- CO3 · Carbonate ion · ion · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 252 | 0.75 | 0.89 | 39 | empty |
| 2 | 129 | 0.38 | 0.73 | 32 | NAG |
| 3 | 93 | 0.38 | 0.76 | 19 | empty |
Modifications
Observed in the structure: 10 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 3IB1 · Structural basis of the prevention of NSAID-induced damage of the gastrointestinal tract… · the same entry in another collection · chain A against A, 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 P24627
- Elsewhere: RCSB PDB 3IB1 · PDBe 3IB1 · UniProt P24627
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