MolNFT v1 · #177848 · protein
Co-crystal structure of toxoplasma gondii prolyl tRNA synthetase (tgprs) in complex with hfg and JE6
7EVU · Prolyl-tRNA synthetase (prors): “Co-crystal structure of toxoplasma gondii prolyl tRNA synthetase (tgprs) in complex with hfg and JE6”. X-ray diffraction, 2 ligands (HFG, JE6), 13 pockets (best druggability 0.81). MolNFT v1 #177848…
- PDB
- 7EVU
- Type
- protein
- Length
- 964 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prolyl-tRNA synthetase (prors)
- UniProt
- A0A7J6JUK2
- Ligands
- HFG, JE6
- Pockets
- 13 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Prolyl-tRNA synthetase (prors) | protein | 484 | 36% helix, 29% strand | A0A7J6JUK2 |
| B | Prolyl-tRNA synthetase (prors) | protein | 480 | 36% helix, 29% strand | A0A7J6JUK2 |
Ligands and binding sites
- HFG · 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one · ligand · 2 copies · chains A, B
- JE6 · ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide · ligand · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1017 | 0.81 | 0.82 | 86 | MES |
| 2 | 56 | 0.73 | 0.99 | 17 | empty |
| 3 | 56 | 0.72 | 0.98 | 17 | empty |
| 4 | 583 | 0.72 | 0.80 | 61 | HFG, JE6 |
| 5 | 604 | 0.70 | 0.79 | 59 | HFG, JE6 |
Interfaces
1 interface between chains.
- A–B · 2706 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 7EVU · Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with… · 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 A0A7J6JUK2
- Elsewhere: RCSB PDB 7EVU · PDBe 7EVU · UniProt A0A7J6JUK2
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