MolNFT v1 · #91617 · protein
Crystal structure of C-lobe of bovine lactoferrin complexed with celecoxib acid at 1.80 a resolution
4FIM · Lactotransferrin: “Crystal structure of C-lobe of bovine lactoferrin complexed with celecoxib acid at 1.80 a resolution”. X-ray diffraction, 5 ligands (CEL, NAG, ZN), 4 pockets (best druggability 0.72). MolNFT v1 #91617 on…
- PDB
- 4FIM
- Type
- protein
- Length
- 341 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lactotransferrin; C-terminal peptide from lactotransferrin
- EC
- 3.4.21.-
- UniProt
- P24627
- Ligands
- CEL, NAG, ZN, FE, CO3
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lactotransferrin (EC 3.4.21.-) | protein | 335 | 35% helix, 19% strand | P24627 |
| B | C-terminal peptide from lactotransferrin | protein | 6 | 0% helix, 0% strand | P24627 |
Ligands and binding sites
- CEL · 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- FE · Fe (III) ion · metal · chains A
- CO3 · Carbonate ion · ion · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 231 | 0.72 | 0.87 | 39 | empty |
| 2 | 175 | 0.44 | 0.74 | 37 | NAG |
| 3 | 59 | 0.31 | 0.76 | 13 | empty |
| 4 | 60 | 0.30 | 0.75 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 275 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 10 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 4FIM · Crystal Structure of C-lobe of Bovine lactoferrin Complexed with celecoxib acid at 1.80 A… · 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 4FIM · PDBe 4FIM · UniProt P24627
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