MolNFT v1 · #47117 · protein
Crystal structure of plasmodium falciparum enoyl acp reductase with triclosan reductase
2OP0 · Enoyl-acyl carrier reductase: “Crystal structure of plasmodium falciparum enoyl acp reductase with triclosan reductase”. X-ray diffraction, 3 ligands (NAD, 7PC, SO4), 6 pockets (best druggability 0.83). MolNFT v1 #47117 on…
- PDB
- 2OP0
- Type
- protein
- Length
- 559 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, 7PC, SO4
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 277 | 47% helix, 17% strand | Q9BH77 |
| B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 282 | 45% helix, 16% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains B
- 7PC · 2-[4-(aminomethyl)-2-chlorophenoxy]-5-pyridin-2-ylphenol · ligand · chains B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 570 | 0.83 | 0.88 | 48 | NAD, 7PC |
| 2 | 588 | 0.71 | 0.79 | 49 | SO4 |
| 3 | 199 | 0.58 | 0.80 | 29 | empty |
| 4 | 189 | 0.56 | 0.80 | 24 | empty |
| 5 | 290 | 0.55 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1613 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 2OP0 · 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 2OP0 · PDBe 2OP0 · UniProt Q9BH77
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