MolNFT v1 · #74419 · protein
Crystal structure of acyl-CoA dehydrogenase complexed with FAD from bacillus anthracis
3OWA: “Crystal structure of acyl-CoA dehydrogenase complexed with FAD from bacillus anthracis”. X-ray diffraction, 2 ligands (FAD, SO4), 20 pockets (best druggability 0.88). MolNFT v1 #74419 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3OWA
- Type
- protein
- Length
- 2,325 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-CoA dehydrogenase
- EC
- 1.3.99.-
- UniProt
- Q81XJ1
- Ligands
- FAD, SO4
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 66% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acyl-CoA dehydrogenase (EC 1.3.99.-) | protein | 584 | 66% helix, 10% strand | Q81XJ1 |
| B | Acyl-CoA dehydrogenase (EC 1.3.99.-) | protein | 572 | 66% helix, 11% strand | Q81XJ1 |
| C | Acyl-CoA dehydrogenase (EC 1.3.99.-) | protein | 587 | 66% helix, 10% strand | Q81XJ1 |
| D | Acyl-CoA dehydrogenase (EC 1.3.99.-) | protein | 582 | 66% helix, 10% strand | Q81XJ1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 8 copies · chains A, B, C
- 1PE · Pentaethylene glycol · additive · 4 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 860 | 0.88 | 0.90 | 101 | FAD, PEG |
| 2 | 869 | 0.87 | 0.89 | 107 | FAD, PEG |
| 3 | 986 | 0.87 | 0.87 | 110 | PEG, FAD |
| 4 | 1082 | 0.85 | 0.86 | 110 | PEG, FAD |
| 5 | 1092 | 0.83 | 0.84 | 116 | 1PE, GOL |
Interfaces
3 interfaces between chains.
- C–D · 3030 Ų buried · 55 hydrogen bonds · protein-protein
- A–B · 2991 Ų buried · 57 hydrogen bonds · protein-protein
- A–C · 723 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 58 modified (engineered).
Compared structures
- 3OWA · Crystal Structure of Acyl-CoA Dehydrogenase complexed with FAD from Bacillus anthracis · 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 Q81XJ1
- Elsewhere: RCSB PDB 3OWA · PDBe 3OWA · UniProt Q81XJ1
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