MolNFT v1 · #85821 · protein
Structural determinants of the beta-selectivity of a bacterial aminotransferase
4AO4 · Beta-transaminase: “Structural determinants of the beta-selectivity of a bacterial aminotransferase”. X-ray diffraction, 1 ligand (PLK), 10 pockets (best druggability 0.78). MolNFT v1 #85821 on GenesisL1: 3D structure, binding sites…
- PDB
- 4AO4
- Type
- protein
- Length
- 1,291 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-transaminase
- UniProt
- A3EYF7
- Ligands
- PLK
- Pockets
- 10 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-transaminase | protein | 432 | 48% helix, 17% strand | A3EYF7 |
| B | Beta-transaminase | protein | 429 | 48% helix, 17% strand | A3EYF7 |
| C | Beta-transaminase | protein | 430 | 47% helix, 17% strand | A3EYF7 |
Ligands and binding sites
- PLK · (3R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-methylhexanoic acid · ligand · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 99 | 0.78 | 0.98 | 42 | empty |
| 2 | 675 | 0.74 | 0.80 | 67 | PLK, EDO |
| 3 | 700 | 0.73 | 0.79 | 64 | PLK, EDO |
| 4 | 567 | 0.72 | 0.80 | 47 | EDO |
| 5 | 249 | 0.58 | 0.78 | 31 | PLK |
Interfaces
3 interfaces between chains.
- A–B · 4540 Ų buried · 62 hydrogen bonds · protein-protein
- B–C · 391 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 99 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4AO4 · Structural Determinants of the beta-Selectivity of a Bacterial Aminotransferase · 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 A3EYF7
- Elsewhere: RCSB PDB 4AO4 · PDBe 4AO4 · UniProt A3EYF7
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