MolNFT v1 · #87074 · protein
Pseudomonas aeruginosa beta-ALANINE:PYRUVATE aminotransferase holoenzyme without divalent cations on dimer-dimer interface
4BQ0 · Beta-alanine--pyruvate transaminase: “Pseudomonas aeruginosa beta-ALANINE:PYRUVATE aminotransferase holoenzyme without divalent cations on…”. X-ray diffraction, 2 ligands (PLP, CL), 12 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 4BQ0
- Type
- protein
- Length
- 1,745 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-alanine--pyruvate transaminase
- UniProt
- Q9I700
- Ligands
- PLP, CL
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-alanine--pyruvate transaminase | protein | 439 | 40% helix, 18% strand | Q9I700 |
| B | Beta-alanine--pyruvate transaminase | protein | 436 | 40% helix, 18% strand | Q9I700 |
| C, D | Beta-alanine--pyruvate transaminase | protein | 435 | 39% helix, 18% strand | Q9I700 |
Ligands and binding sites
- PLP · Pyridoxal-5'-phosphate · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 330 | 0.85 | 0.95 | 54 | empty |
| 2 | 303 | 0.85 | 0.96 | 47 | empty |
| 3 | 672 | 0.78 | 0.83 | 84 | PLP, CL |
| 4 | 632 | 0.77 | 0.83 | 71 | CL, PLP |
| 5 | 614 | 0.77 | 0.83 | 65 | PLP, CL |
Interfaces
6 interfaces between chains.
- C–D · 6065 Ų buried · 97 hydrogen bonds · protein-protein
- A–B · 6041 Ų buried · 95 hydrogen bonds · protein-protein
- A–D · 940 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 911 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 309 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4BQ0 · Pseudomonas aeruginosa beta-alanine:pyruvate aminotransferase holoenzyme without divalent… · the same entry in another collection · chain D against D, TM-score 1.00
- Q9I700 · AlphaFold monomer V2.0 prediction for beta-alanine--pyruvate aminotransferase (Q9I700) · a predicted model of the same protein · chain D 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 Q9I700
- Elsewhere: RCSB PDB 4BQ0 · PDBe 4BQ0 · UniProt Q9I700
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