MolNFT v1 · #72800 · protein
Crystal structure of T. gondii enoyl acyl carrier protein reductase with bound triclosan like inhibitor
3NJ8 · Enoyl-acyl carrier reductase: “Crystal structure of T. gondii enoyl acyl carrier protein reductase with bound triclosan like inhibitor”. X-ray diffraction, 2 ligands (NAD, NJ8), 7 pockets (best druggability 0.80). MolNFT v1 #72800…
- 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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