MolNFT v1 · #174509 · protein
2-amino-3-ketobutyrate CoA ligase from cupriavidus necator L-threonine binding form
7BXQ · 2-amino-3-ketobutyrate coenzyme a ligase: “2-amino-3-ketobutyrate CoA ligase from cupriavidus necator L-threonine binding form”. X-ray diffraction, 1 ligand (2BK), 9 pockets (best druggability 0.86). MolNFT v1 #174509 on GenesisL1…
- PDB
- 7BXQ
- Type
- protein
- Length
- 798 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-amino-3-ketobutyrate coenzyme a ligase
- EC
- 2.3.1.29
- UniProt
- Q0K313
- Ligands
- 2BK
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 2-amino-3-ketobutyrate coenzyme a ligase (EC 2.3.1.29) | protein | 399 | 45% helix, 16% strand | Q0K313 |
Ligands and binding sites
- 2BK · N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-allothreonine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 306 | 0.86 | 0.97 | 81 | 2BK |
| 2 | 56 | 0.70 | 0.98 | 24 | empty |
| 3 | 274 | 0.54 | 0.76 | 38 | empty |
| 4 | 282 | 0.54 | 0.76 | 42 | empty |
| 5 | 58 | 0.51 | 0.87 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 4780 Ų buried · 79 hydrogen bonds · protein-protein
Compared structures
- 7BXQ · 2-amino-3-ketobutyrate CoA ligase from Cupriavidus necator L-Threonine binding form · the same entry in another collection · 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 Q0K313
- Elsewhere: RCSB PDB 7BXQ · PDBe 7BXQ · UniProt Q0K313
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