MolNFT v1 · #46389 · protein
The crystal structure of P. falciparum enoyl acyl carrier protein reductase
2O2Y · Enoyl-acyl carrier reductase: “The crystal structure of P. falciparum enoyl acyl carrier protein reductase”. X-ray diffraction, 4 ligands (NAD, TCL, CL), 13 pockets (best druggability 0.85). MolNFT v1 #46389 on GenesisL1: 3D…
- PDB
- 2O2Y
- Type
- protein
- Length
- 1,161 residues
- Chains
- 4
- 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, TCL, CL, SO4
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 290 | 48% helix, 17% strand | Q9BH77 |
| C | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 293 | 46% helix, 18% strand | Q9BH77 |
| D | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 288 | 48% helix, 17% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- TCL · Triclosan · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1099 | 0.85 | 0.86 | 62 | empty |
| 2 | 607 | 0.82 | 0.87 | 45 | NAD, TCL |
| 3 | 679 | 0.81 | 0.85 | 62 | NAD, TCL |
| 4 | 606 | 0.81 | 0.86 | 60 | NAD, TCL |
| 5 | 704 | 0.80 | 0.84 | 66 | NAD, TCL |
Interfaces
6 interfaces between chains.
- B–D · 1803 Ų buried · 42 hydrogen bonds · protein-protein
- A–C · 1777 Ų buried · 42 hydrogen bonds · protein-protein
- C–D · 1728 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 1697 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 1294 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2O2Y · The crystal structure of P. falciparum enoyl acyl carrier protein 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 2O2Y · PDBe 2O2Y · UniProt Q9BH77
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