MolNFT v1 · #100208 · protein
Mycobaterium tuberculosis transaminase bioa complexed with 2- HYDRAZINYLBENZO[D]THIAZOLE
4MQP · Adenosylmethionine-8-amino-7-oxononanoate aminotransferase: “Mycobaterium tuberculosis transaminase bioa complexed with 2- HYDRAZINYLBENZO[D]THIAZOLE”. X-ray diffraction, 1 ligand (2B1), 6 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 4MQP
- Type
- protein
- Length
- 855 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
- EC
- 2.6.1.62
- UniProt
- P0A4X6
- Ligands
- 2B1
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (EC 2.6.1.62) | protein | 428 | 42% helix, 20% strand | P0A4X6 |
| B | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (EC 2.6.1.62) | protein | 427 | 41% helix, 20% strand | P0A4X6 |
Ligands and binding sites
- 2B1 · (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 785 | 0.78 | 0.82 | 96 | 2B1 |
| 2 | 571 | 0.78 | 0.84 | 64 | 2B1 |
| 3 | 241 | 0.65 | 0.82 | 27 | EDO |
| 4 | 66 | 0.33 | 0.76 | 17 | empty |
| 5 | 51 | 0.31 | 0.77 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 4857 Ų buried · 58 hydrogen bonds · protein-protein
Compared structures
- 4MQP · Mycobaterium tuberculosis transaminase BioA complexed with 2-hydrazinylbenzo[d]thiazole · 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 P0A4X6
- Elsewhere: RCSB PDB 4MQP · PDBe 4MQP · UniProt P0A4X6
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