MolNFT v1 · #183736 · protein
Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-H462A mutant
7O1L · Putative acyltransferase RV0859: “Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-H462A mutant”. X-ray diffraction, 2 ligands (COA, SO4), 10 pockets (best druggability 0.74). MolNFT v1 #183736 on…
- PDB
- 7O1L
- Type
- protein
- Length
- 1,129 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative acyltransferase RV0859; 3-hydroxyacyl-CoA dehydrogenase
- EC
- 2.3.1.-, 1.1.1.35
- UniProt
- O53871, O53872
- Ligands
- COA, SO4
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Putative acyltransferase RV0859 (EC 2.3.1.-) | protein | 402 | 43% helix, 19% strand | O53871 |
| A | 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35) | protein | 727 | 47% helix, 12% strand | O53872 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains D
- SO4 · Sulfate ion · ion · 9 copies · chains D, A
- GOL · Glycerol · additive · 3 copies · chains D, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 858 | 0.74 | 0.78 | 76 | empty |
| 2 | 616 | 0.71 | 0.79 | 58 | COA |
| 3 | 404 | 0.69 | 0.81 | 46 | GOL |
| 4 | 209 | 0.61 | 0.82 | 33 | empty |
| 5 | 329 | 0.56 | 0.75 | 33 | empty |
Interfaces
1 interface between chains.
- D–A · 1122 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 7O1L · Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-H462A… · the same entry in another collection · chain D against D, TM-score 1.00
- O53871 · AlphaFold monomer V2.0 prediction for putative acyltransferase RV0859 (O53871) · a predicted model of the same protein · chain D 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 O53871
- Every structure of UniProt O53872
- Elsewhere: RCSB PDB 7O1L · PDBe 7O1L · UniProt O53871 · UniProt O53872
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