MolNFT v1 · #107491 · protein
Structure of the 3-ketoacyl-CoA thiolase FADA5 from M. tuberculosis with an partially acetylated cysteine in complex with acetyl-CoA and CoA
4UBV · Steroid 3-ketoacyl-CoA thiolase: “Structure of the 3-ketoacyl-CoA thiolase FADA5 from M. tuberculosis with an partially acetylated cysteine in…”. X-ray diffraction, 3 ligands (COA, ACO, SO4), 6 pockets (best druggability 0.65).…
- PDB
- 4UBV
- Type
- protein
- Length
- 783 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Steroid 3-ketoacyl-CoA thiolase
- EC
- 2.3.1.16
- UniProt
- I6XHI4
- Ligands
- COA, ACO, SO4
- Pockets
- 6 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Steroid 3-ketoacyl-CoA thiolase (EC 2.3.1.16) | protein | 391 | 39% helix, 24% strand | I6XHI4 |
| B | Steroid 3-ketoacyl-CoA thiolase (EC 2.3.1.16) | protein | 392 | 39% helix, 23% strand | I6XHI4 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- ACO · Acetyl coenzyme *A · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · 12 copies · chains A, B
- DIO · 1,4-diethylene dioxide · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 426 | 0.65 | 0.78 | 52 | COA |
| 2 | 328 | 0.64 | 0.80 | 45 | empty |
| 3 | 145 | 0.49 | 0.78 | 21 | empty |
| 4 | 109 | 0.43 | 0.77 | 19 | empty |
| 5 | 74 | 0.38 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2396 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 4UBV · Structure of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculosis with an partially… · the same entry in another collection · chain A against A, TM-score 1.00
- I6XHI4 · AlphaFold monomer V2.0 prediction for steroid 3-ketoacyl-CoA thiolase (I6XHI4) · a predicted model of the same protein · 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 I6XHI4
- Elsewhere: RCSB PDB 4UBV · PDBe 4UBV · UniProt I6XHI4
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