Research workbench
Crystal structure of T. gondii enoyl acyl carrier protein reductase with bound triclosan like inhibitor
Analyse Crystal structure of T. gondii enoyl acyl carrier protein reductase with bound… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3NJ8
- Type
- protein
- Length
- 599 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, NJ8
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 301 | 43% helix, 15% strand | Q6UCJ9 |
| B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 298 | 44% helix, 16% strand | Q6UCJ9 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- NJ8 · 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 724 | 0.80 | 0.84 | 64 | NAD, NJ8 |
| 2 | 739 | 0.80 | 0.83 | 64 | NAD, NJ8 |
| 3 | 181 | 0.47 | 0.76 | 23 | empty |
| 4 | 84 | 0.32 | 0.73 | 16 | empty |
| 5 | 61 | 0.31 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1532 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3NJ8 · Crystal structure of T. gondii enoyl acyl carrier protein reductase with bound triclosan… · 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 3NJ8 · PDBe 3NJ8 · UniProt Q6UCJ9
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