MolNFT v1 · #106188 · protein
K121M mutant of N-terminal editing domain of threonyl-tRNA synthetase from pyrococcus abyssi with L-THR3AA
4RRR · Threonine--tRNA ligase: “K121M mutant of N-terminal editing domain of threonyl-tRNA synthetase from pyrococcus abyssi with L-THR3AA”. X-ray diffraction, 1 ligand (A3T), 3 pockets (best druggability 0.68). MolNFT v1 #106188 on…
- PDB
- 4RRR
- Type
- protein
- Length
- 285 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Threonine--tRNA ligase
- EC
- 6.1.1.3
- UniProt
- Q9UZ14
- Ligands
- A3T
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Threonine--tRNA ligase (EC 6.1.1.3) | protein | 143 | 33% helix, 39% strand | Q9UZ14 |
| B | Threonine--tRNA ligase (EC 6.1.1.3) | protein | 142 | 33% helix, 39% strand | Q9UZ14 |
Ligands and binding sites
- A3T · 3'-deoxy-3'-(L-threonylamino)adenosine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 186 | 0.68 | 0.86 | 30 | A3T |
| 2 | 193 | 0.67 | 0.85 | 27 | A3T |
| 3 | 63 | 0.37 | 0.79 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1096 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4RRR · K121M mutant of N-terminal editing domain of threonyl-tRNA synthetase from Pyrococcus… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UZ14 · AlphaFold monomer V2.0 prediction for threonine--tRNA ligase (Q9UZ14) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q9UZ14
- Elsewhere: RCSB PDB 4RRR · PDBe 4RRR · UniProt Q9UZ14
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