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Crystal structure of C-lobe of bovine lactoferrin complexed with isoniazid at 2.2 a resolution
Analyse Crystal structure of C-lobe of bovine lactoferrin complexed with isoniazid at… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3U72
- Type
- protein
- Length
- 341 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lactotransferrin; C-terminal peptide of lactotransferrin
- EC
- 3.4.21.-
- UniProt
- P24627
- Ligands
- ISZ, NAG, ZN, FE, CO3, SO4
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lactotransferrin (EC 3.4.21.-) | protein | 335 | 33% helix, 20% strand | P24627 |
| B | C-terminal peptide of lactotransferrin | protein | 6 | 0% helix, 0% strand | P24627 |
Ligands and binding sites
- ISZ · 4-(diazenylcarbonyl)pyridine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 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
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 190 | 0.71 | 0.88 | 40 | empty |
| 2 | 80 | 0.37 | 0.77 | 21 | empty |
| 3 | 65 | 0.31 | 0.75 | 13 | empty |
| 4 | 81 | 0.30 | 0.72 | 18 | NAG |
| 5 | 59 | 0.29 | 0.74 | 19 | NAG |
Interfaces
1 interface between chains.
- A–B · 297 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 3U72 · Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Isoniazid at 2.2 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 3U72 · PDBe 3U72 · UniProt P24627
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