MolNFT v1 · #174948 · protein
Crystal structure of threonyl-tRNA synthetase (thrrs) from salmonella enterica in complex with an inhibitor
7CBH · Threonine--tRNA ligase: “Crystal structure of threonyl-tRNA synthetase (thrrs) from salmonella enterica in complex with an inhibitor”. X-ray diffraction, 2 ligands (FQR, ZN), 6 pockets (best druggability 0.84). MolNFT v1 #174948 on…
- PDB
- 7CBH
- Type
- protein
- Length
- 802 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
- V7II86
- Ligands
- FQR, ZN
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Threonine--tRNA ligase (EC 6.1.1.3) | protein | 401 | 39% helix, 28% strand | V7II86 |
Ligands and binding sites
- FQR · [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 290 | 0.84 | 0.95 | 46 | empty |
| 2 | 608 | 0.68 | 0.78 | 58 | empty |
| 3 | 476 | 0.65 | 0.78 | 40 | ZN |
| 4 | 434 | 0.65 | 0.78 | 36 | FQR |
| 5 | 237 | 0.58 | 0.79 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 2159 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 7CBH · Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex… · 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 V7II86
- Elsewhere: RCSB PDB 7CBH · PDBe 7CBH · UniProt V7II86
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