MolNFT v1 · #47110 · protein
Crystal structure of plasmodium falciparum enoyl acp reductase with triclosan reductase
2OOS · Enoyl-acyl carrier reductase: “Crystal structure of plasmodium falciparum enoyl acp reductase with triclosan reductase”. X-ray diffraction, 2 ligands (NAD, JPJ), 6 pockets (best druggability 0.82). MolNFT v1 #47110 on GenesisL1: 3D…
- PDB
- 2OOS
- Type
- protein
- Length
- 569 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
- Q9BH77
- Ligands
- NAD, JPJ
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 286 | 48% helix, 16% strand | Q9BH77 |
| B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 283 | 46% helix, 16% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- JPJ · 2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 619 | 0.82 | 0.87 | 52 | NAD, JPJ |
| 2 | 851 | 0.82 | 0.84 | 69 | NAD, JPJ |
| 3 | 194 | 0.58 | 0.81 | 27 | empty |
| 4 | 270 | 0.54 | 0.76 | 23 | empty |
| 5 | 63 | 0.32 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1683 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 2OOS · Crystal structure of plasmodium falciparum enoyl ACP reductase with triclosan reductase · 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 Q9BH77
- Elsewhere: RCSB PDB 2OOS · PDBe 2OOS · UniProt Q9BH77
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