MolNFT v1 · #183735 · protein
Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-E141A, beta-C92A mutant
7O1K · 3-hydroxyacyl-CoA dehydrogenase: “Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-E141A, beta-C92A mutant”. X-ray diffraction, 1 ligand (SO4), 17 pockets (best druggability 0.78). MolNFT v1 #183735…
- PDB
- 7O1K
- Type
- protein
- Length
- 2,258 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxyacyl-CoA dehydrogenase; Putative acyltransferase RV0859
- EC
- 1.1.1.35, 2.3.1.-
- UniProt
- O53872, O53871
- Ligands
- SO4
- Pockets
- 17 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35) | protein | 730 | 52% helix, 13% strand | O53872 |
| B | 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35) | protein | 724 | 51% helix, 12% strand | O53872 |
| C, D | Putative acyltransferase RV0859 (EC 2.3.1.-) | protein | 402 | 39% helix, 20% strand | O53871 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 28 copies · chains A, D, B, C
- GOL · Glycerol · additive · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 592 | 0.78 | 0.84 | 54 | GOL |
| 2 | 1011 | 0.78 | 0.80 | 102 | GOL |
| 3 | 509 | 0.78 | 0.85 | 51 | empty |
| 4 | 732 | 0.76 | 0.80 | 64 | GOL |
| 5 | 345 | 0.74 | 0.85 | 40 | empty |
Interfaces
5 interfaces between chains.
- C–D · 2473 Ų buried · 43 hydrogen bonds · protein-protein
- A–D · 1200 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1199 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 578 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 535 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7O1K · Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-E141A… · the same entry in another collection · chain A against A, TM-score 1.00
- O53871 · AlphaFold monomer V2.0 prediction for putative acyltransferase RV0859 (O53871) · a predicted model of the same protein · chain C 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 O53872
- Every structure of UniProt O53871
- Elsewhere: RCSB PDB 7O1K · PDBe 7O1K · UniProt O53872 · UniProt O53871
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