MolNFT v1 · #65141 · protein
Crystal structure of the salmonella typhimurium fada 3-ketoacyl-CoA thiolase
3GOA: “Crystal structure of the salmonella typhimurium fada 3-ketoacyl-CoA thiolase”. X-ray diffraction, 3 ligands (CA, NA, CL), 6 pockets (best druggability 0.67). MolNFT v1 #65141 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3GOA
- Type
- protein
- Length
- 761 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketoacyl-CoA thiolase
- EC
- 2.3.1.16
- UniProt
- P0A2H7
- Ligands
- CA, NA, CL
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-ketoacyl-CoA thiolase (EC 2.3.1.16) | protein | 380 | 37% helix, 22% strand | P0A2H7 |
| B | 3-ketoacyl-CoA thiolase (EC 2.3.1.16) | protein | 381 | 39% helix, 22% strand | P0A2H7 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains B
- NA · Sodium ion · metal · chains B
- CL · Chloride ion · ion · 2 copies · chains A
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 | 385 | 0.67 | 0.80 | 48 | empty |
| 2 | 441 | 0.65 | 0.78 | 53 | empty |
| 3 | 130 | 0.42 | 0.76 | 21 | empty |
| 4 | 113 | 0.41 | 0.76 | 21 | empty |
| 5 | 60 | 0.32 | 0.76 | 17 | NA |
Interfaces
1 interface between chains.
- A–B · 2441 Ų buried · 63 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 40 modified (engineered).
Compared structures
- 3GOA · Crystal structure of the Salmonella typhimurium FadA 3-ketoacyl-CoA thiolase · the same entry in another collection · chain A against A, TM-score 1.00
- P0A2H7 · AlphaFold monomer V2.0 prediction for 3-ketoacyl-CoA thiolase (P0A2H7) · a predicted model of the same protein · chain A 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 P0A2H7
- Elsewhere: RCSB PDB 3GOA · PDBe 3GOA · UniProt P0A2H7
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.