MolNFT v1 · #74305 · protein
Crystal structure of the 3-oxoacyl-acyl carrier protein reductase, fabg, from staphylococcus aureus
3OSU · 3-oxoacyl-[acyl-carrier-protein] reductase: “Crystal structure of the 3-oxoacyl-acyl carrier protein reductase, fabg, from staphylococcus aureus”. X-ray diffraction, 2 ligands (MG, PO4), 4 pockets (best druggability 0.63). MolNFT v1…
- PDB
- 3OSU
- Type
- protein
- Length
- 485 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] reductase
- EC
- 1.1.1.100
- UniProt
- P0A0H9
- Ligands
- MG, PO4
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100) | protein | 246 | 50% helix, 16% strand | P0A0H9 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100) | protein | 239 | 51% helix, 16% strand | P0A0H9 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 14 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 421 | 0.63 | 0.77 | 49 | PEG, MG |
| 2 | 369 | 0.59 | 0.76 | 45 | PEG |
| 3 | 136 | 0.48 | 0.78 | 19 | PEG |
| 4 | 61 | 0.33 | 0.77 | 17 | PO4 |
Interfaces
1 interface between chains.
- A–B · 1765 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 3OSU · Crystal structure of the 3-oxoacyl-acyl carrier protein reductase, FabG, from… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A0H9 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] reductase fabg… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P0A0H9
- Elsewhere: RCSB PDB 3OSU · PDBe 3OSU · UniProt P0A0H9
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