Research workbench
The structure of T. gondii enoyl acyl carrier protein reductase in complex with NAD and triclosan
Analyse The structure of T. gondii enoyl acyl carrier protein reductase 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
- 2O2S
- Type
- protein
- Length
- 605 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acyl carrier reductase
- EC
- 1.3.1.9
- UniProt
- Q6UCJ9
- Ligands
- NAD, TCL
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 303 | 43% helix, 15% strand | Q6UCJ9 |
| B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 302 | 43% helix, 14% strand | Q6UCJ9 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- TCL · Triclosan · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 640 | 0.79 | 0.84 | 54 | NAD, TCL |
| 2 | 636 | 0.79 | 0.84 | 53 | NAD, TCL |
| 3 | 209 | 0.51 | 0.77 | 22 | empty |
| 4 | 125 | 0.49 | 0.79 | 23 | empty |
| 5 | 133 | 0.46 | 0.77 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1530 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 2O2S · The structure of T. gondii enoyl acyl carrier protein reductase in complex with NAD 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 Q6UCJ9
- Elsewhere: RCSB PDB 2O2S · PDBe 2O2S · UniProt Q6UCJ9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.