MolNFT v1 · #30238 · 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
1ZXL · 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, JP1), 5 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 1ZXL
- Type
- protein
- Length
- 576 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, JP1
- Pockets
- 5 · 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 | 288 | 44% helix, 18% strand | — |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- JP1 · N-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 771 | 0.82 | 0.85 | 66 | NAD, JP1 |
| 2 | 819 | 0.81 | 0.84 | 67 | NAD, JP1 |
| 3 | 268 | 0.53 | 0.76 | 24 | empty |
| 4 | 79 | 0.33 | 0.75 | 11 | empty |
| 5 | 53 | 0.25 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1660 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 1ZXL · 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 1ZXL · PDBe 1ZXL
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