Research workbench
Crystal structure of T. cruzi histidyl-tRNA synthetase in complex with N-(quinolin-3-YL)ACETAMIDE (chem 1691)
Analyse Crystal structure of T. cruzi histidyl-tRNA synthetase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4YRR
- Type
- protein
- Length
- 816 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histidyl-tRNA synthetase
- EC
- 6.1.1.21
- UniProt
- Q4DA54
- Ligands
- HIS, 691, SO4
- Pockets
- 8 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histidyl-tRNA synthetase (EC 6.1.1.21) | protein | 410 | 43% helix, 21% strand | Q4DA54 |
| B | Histidyl-tRNA synthetase (EC 6.1.1.21) | protein | 406 | 43% helix, 21% strand | Q4DA54 |
Ligands and binding sites
- HIS · Histidine · ligand · 2 copies · chains A, B
- 691 · N-(quinolin-3-yl)acetamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 458 | 0.71 | 0.81 | 45 | HIS, 691, SO4 |
| 2 | 450 | 0.70 | 0.81 | 45 | HIS, 691, SO4 |
| 3 | 124 | 0.39 | 0.74 | 23 | DMS |
| 4 | 81 | 0.37 | 0.77 | 16 | empty |
| 5 | 111 | 0.37 | 0.74 | 22 | DMS |
Compared structures
- 4YRR · Crystal structure of T. cruzi Histidyl-tRNA synthetase 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 Q4DA54
- Elsewhere: RCSB PDB 4YRR · PDBe 4YRR · UniProt Q4DA54
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