MolNFT v1 · #161038 · protein
A hypothetical aminotransferase from mycobacterium tuberculosis, alpha-ketoglutarate and pmp bound form
6Q1S · Probable amino acid aminotransferase: “A hypothetical aminotransferase from mycobacterium tuberculosis, alpha-ketoglutarate and pmp bound form”. X-ray diffraction, 2 ligands (PMP, AKG), 13 pockets (best druggability 0.88). MolNFT v1…
- PDB
- 6Q1S
- Type
- protein
- Length
- 1,133 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable amino acid aminotransferase
- UniProt
- Q79FW0
- Ligands
- PMP, AKG
- Pockets
- 13 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Probable amino acid aminotransferase | protein | 283 | 32% helix, 29% strand | Q79FW0 |
| B | Probable amino acid aminotransferase | protein | 284 | 32% helix, 29% strand | Q79FW0 |
Ligands and binding sites
- PMP · 4'-deoxy-4'-aminopyridoxal-5'-phosphate · ligand · 4 copies · chains A, B, C, D
- AKG · 2-oxoglutaric acid · ligand · 4 copies · chains A, B, C, D
- CIT · Citric acid · additive · 2 copies · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 930 | 0.88 | 0.89 | 126 | PMP, AKG |
| 2 | 1123 | 0.86 | 0.87 | 127 | PMP, AKG |
| 3 | 963 | 0.74 | 0.78 | 88 | empty |
| 4 | 68 | 0.47 | 0.83 | 20 | empty |
| 5 | 107 | 0.40 | 0.76 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2173 Ų buried · 37 hydrogen bonds · protein-protein
- C–D · 2078 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 391 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6Q1S · A hypothetical aminotransferase from Mycobacterium tuberculosis, alpha-ketoglutarate and… · 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 Q79FW0
- Elsewhere: RCSB PDB 6Q1S · PDBe 6Q1S · UniProt Q79FW0
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