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Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C10CoA
Analyse Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6LQ2
- Type
- protein
- Length
- 1,214 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.9
- Source
- Mycobacterium smegmatis
- Molecule
- Acyl-CoA dehydrogenase
- EC
- 1.3.8.1
- UniProt
- A0A0D6G5A8
- Ligands
- FAD, DKA, COA
- Pockets
- 13 · best druggability 0.87
Structure
x-ray diffraction · resolution 1.9 · 2 distinct chains · 61% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acyl-CoA dehydrogenase (EC 1.3.8.1) | protein | 607 | 62% helix, 13% strand | A0A0D6G5A8 |
| B | Acyl-CoA dehydrogenase (EC 1.3.8.1) | protein | 607 | 61% helix, 13% strand | A0A0D6G5A8 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- DKA · Decanoic acid · ligand · 2 copies · chains A, B
- COA · Coenzyme A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 668 | 0.87 | 0.92 | 78 | FAD, DKA, COA |
| 2 | 1130 | 0.85 | 0.86 | 93 | FAD, DKA, COA |
| 3 | 520 | 0.83 | 0.89 | 49 | empty |
| 4 | 253 | 0.64 | 0.82 | 37 | empty |
| 5 | 220 | 0.61 | 0.81 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 4252 Ų buried · 49 hydrogen bonds · protein-protein
Compared structures
- 6LQ2 · Crystal structure of E447A acyl-CoA dehydrogenase FADE5 mutant from mycobacteria… · 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 A0A0D6G5A8
- Elsewhere: RCSB PDB 6LQ2 · PDBe 6LQ2 · UniProt A0A0D6G5A8
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