MolNFT v1 · #156794 · protein
Structure of siderophore binding protein baub bound to a complex between two molecules of acinetobactin and ferric iron.
6MFL: “Structure of siderophore binding protein baub bound to a complex between two molecules of acinetobactin and…”. X-ray diffraction, 2 ligands (OPV, FE), 5 pockets (best druggability 0.71). MolNFT v1 #156794 on GenesisL1: 3D structure…
- PDB
- 6MFL
- Type
- protein
- Length
- 566 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baub
- UniProt
- Q76HK0
- Ligands
- OPV, FE
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Baub | protein | 284 | 44% helix, 19% strand | Q76HK0 |
| B | Baub | protein | 282 | 44% helix, 19% strand | Q76HK0 |
Ligands and binding sites
- OPV · ~{N}-[(4~{S},5~{S})-2-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-3-oxidanylidene-1,2-oxazolidin-4-yl]-2,3-bis(oxidanyl)benzamide · ligand · 4 copies · chains A, B
- FE · Fe (III) ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
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 | 874 | 0.71 | 0.76 | 76 | empty |
| 2 | 108 | 0.50 | 0.81 | 17 | OPV |
| 3 | 105 | 0.48 | 0.80 | 17 | FE, OPV |
| 4 | 70 | 0.35 | 0.77 | 17 | empty |
| 5 | 50 | 0.35 | 0.79 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 364 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6MFL · Structure of siderophore binding protein BauB bound to a complex between two molecules of… · 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 Q76HK0
- Elsewhere: RCSB PDB 6MFL · PDBe 6MFL · UniProt Q76HK0
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