MolNFT v1 · #46119 · protein
Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with atenolol at 2.25 a resolution
2NUV · Lactotransferrin: “Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with atenolol at 2.25 a resolution”. X-ray diffraction, 7 ligands (2TN, NAG, MAN), 5 pockets (best druggability 0.71). MolNFT v1 #46119 on…
- PDB
- 2NUV
- 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
- 2TN, NAG, MAN, ZN, FE, CO3, SO4
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lactotransferrin (EC 3.4.21.-) | protein | 341 | 34% helix, 19% strand | P24627 |
Ligands and binding sites
- 2TN · 2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)ethanamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A
- MAN · alpha-D-mannopyranose · sugar · 3 copies · chains A
- 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
5 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 | 0.71 | 0.86 | 42 | empty |
| 2 | 65 | 0.36 | 0.78 | 24 | empty |
| 3 | 74 | 0.33 | 0.75 | 23 | NAG |
| 4 | 61 | 0.30 | 0.75 | 12 | empty |
| 5 | 54 | 0.26 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 10 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 2NUV · Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with atenolol… · 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 2NUV · PDBe 2NUV · UniProt P24627
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