MolNFT v1 · #30079 · protein
Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acp reductase. part 1:4'-substituted triclosan derivatives
1ZSN · Enoyl-acyl carrier reductase: “Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial…”. X-ray diffraction, 2 ligands (NAD, TN2), 6 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 1ZSN
- Type
- protein
- Length
- 584 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
- Ligands
- NAD, TN2
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 292 | 44% helix, 18% strand | — |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- TN2 · 5-chloro-2-(2-chloro-4-nitrophenoxy)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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 803 | 0.82 | 0.84 | 67 | NAD, TN2 |
| 2 | 824 | 0.81 | 0.84 | 70 | NAD, TN2 |
| 3 | 285 | 0.55 | 0.76 | 26 | empty |
| 4 | 82 | 0.36 | 0.76 | 16 | empty |
| 5 | 60 | 0.30 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1743 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 1ZSN · Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether… · 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
- Elsewhere: RCSB PDB 1ZSN · PDBe 1ZSN
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