MolNFT v1 · #16066 · protein
Crystal structure analysis of plasmodium falciparum enoyl- acyl-carrier-protein reductase with triclosan analog
1NNU · Enoyl-acyl carrier reductase: “Crystal structure analysis of plasmodium falciparum enoyl- acyl-carrier-protein reductase with triclosan…”. X-ray diffraction, 2 ligands (NAD, TCT), 5 pockets (best druggability 0.82). MolNFT v1 #16066…
- PDB
- 1NNU
- Type
- protein
- Length
- 578 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, TCT
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 229 | 47% helix, 20% strand | Q9BH77 |
| C, D | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 60 | 50% helix, 7% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, C, B, D
- TCT · 6-(4-chloro-2-hydroxy-phenoxy)-naphthalen-2-ol · ligand · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 577 | 0.82 | 0.87 | 49 | NAD, TCT |
| 2 | 611 | 0.80 | 0.85 | 51 | NAD, TCT |
| 3 | 200 | 0.57 | 0.80 | 23 | empty |
| 4 | 188 | 0.57 | 0.80 | 25 | empty |
| 5 | 269 | 0.53 | 0.76 | 23 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1616 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 1604 Ų buried · 31 hydrogen bonds · protein-protein
- C–D · 1003 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 430 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 397 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1NNU · Crystal Structure Analysis of Plasmodium 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 1NNU · PDBe 1NNU · UniProt Q9BH77
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