MolNFT v1 · #115171 · protein
Crystal structure of a T1-like thiolase from mycobacterium smegmatis
5CBQ · Beta-ketothiolase: “Crystal structure of a T1-like thiolase from mycobacterium smegmatis”. X-ray diffraction, 20 pockets (best druggability 0.79). MolNFT v1 #115171 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5CBQ
- Type
- protein
- Length
- 2,385 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-ketothiolase
- UniProt
- A0QUH3
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 6 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-ketothiolase | protein | 399 | 41% helix, 22% strand | A0QUH3 |
| B | Beta-ketothiolase | protein | 398 | 40% helix, 22% strand | A0QUH3 |
| C | Beta-ketothiolase | protein | 397 | 40% helix, 21% strand | A0QUH3 |
| D | Beta-ketothiolase | protein | 398 | 40% helix, 21% strand | A0QUH3 |
| E | Beta-ketothiolase | protein | 400 | 40% helix, 22% strand | A0QUH3 |
| F | Beta-ketothiolase | protein | 393 | 41% helix, 21% strand | A0QUH3 |
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.79 | 0.98 | 34 | empty |
| 2 | 120 | 0.79 | 0.97 | 37 | empty |
| 3 | 118 | 0.79 | 0.97 | 34 | empty |
| 4 | 319 | 0.69 | 0.83 | 50 | empty |
| 5 | 266 | 0.69 | 0.84 | 37 | empty |
Interfaces
9 interfaces between chains.
- E–F · 2991 Ų buried · 77 hydrogen bonds · protein-protein
- A–B · 2978 Ų buried · 70 hydrogen bonds · protein-protein
- C–D · 2962 Ų buried · 65 hydrogen bonds · protein-protein
- B–C · 355 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 305 Ų buried · 0 hydrogen bonds · protein-protein
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 A0QUH3
- Elsewhere: RCSB PDB 5CBQ · PDBe 5CBQ · UniProt A0QUH3
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