MolNFT v1 · #183843 · protein
Structure of the alpha subunit of mycobacterium tuberculosis beta- oxidation trifunctional enzyme in complex with oxidized nicotinamide adenine dinucleotide
7O4U · 3-hydroxyacyl-CoA dehydrogenase: “Structure of the alpha subunit of mycobacterium tuberculosis beta- oxidation trifunctional enzyme in complex…”. X-ray diffraction, 1 ligand (NAD), 12 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 7O4U
- Type
- protein
- Length
- 1,422 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxyacyl-CoA dehydrogenase
- EC
- 1.1.1.35
- UniProt
- O53872
- Ligands
- NAD
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35) | protein | 711 | 49% helix, 13% strand | O53872 |
| B | 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35) | protein | 711 | 49% helix, 13% strand | O53872 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 978 | 0.84 | 0.85 | 110 | empty |
| 2 | 1082 | 0.76 | 0.78 | 91 | NAD |
| 3 | 1073 | 0.76 | 0.78 | 83 | NAD |
| 4 | 341 | 0.69 | 0.82 | 42 | empty |
| 5 | 370 | 0.67 | 0.81 | 53 | empty |
Interfaces
1 interface between chains.
- A–B · 955 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7O4U · Structure of the alpha subunit of Mycobacterium tuberculosis beta-oxidation trifunctional… · 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 O53872
- Elsewhere: RCSB PDB 7O4U · PDBe 7O4U · UniProt O53872
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