MolNFT v1 · #47118 · protein
Crystal structure of plasmodium falciparum enoyl acp reductase with triclosan reductase
2OP1 · Enoyl-acyl carrier reductase: “Crystal structure of plasmodium falciparum enoyl acp reductase with triclosan reductase”. X-ray diffraction, 2 ligands (NAD, 8PC), 4 pockets (best druggability 0.83). MolNFT v1 #47118 on GenesisL1: 3D…
- PDB
- 2OP1
- Type
- protein
- Length
- 557 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, 8PC
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 277 | 49% helix, 18% strand | Q9BH77 |
| B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 280 | 48% helix, 16% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- 8PC · 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 770 | 0.83 | 0.86 | 63 | NAD, 8PC |
| 2 | 816 | 0.74 | 0.78 | 64 | NAD, 8PC |
| 3 | 289 | 0.55 | 0.76 | 24 | empty |
| 4 | 56 | 0.35 | 0.79 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1665 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 2OP1 · 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 2OP1 · PDBe 2OP1 · UniProt Q9BH77
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