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Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acp reductase. part 1:4'-substituted triclosan derivatives
Analyse Synthesis, biological activity, and X-ray crystal structural analysis of diaryl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1ZW1
- Type
- protein
- Length
- 578 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, TN5
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 289 | 45% helix, 17% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- TN5 · 2-(4-amino-2-chlorophenoxy)-5-chlorophenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.83 | 0.88 | 46 | NAD, TN5 |
| 2 | 612 | 0.81 | 0.86 | 48 | NAD, TN5 |
| 3 | 211 | 0.58 | 0.80 | 22 | empty |
| 4 | 191 | 0.56 | 0.80 | 27 | empty |
| 5 | 299 | 0.56 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1657 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 1ZW1 · 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
- Every structure of UniProt Q9BH77
- Elsewhere: RCSB PDB 1ZW1 · PDBe 1ZW1 · UniProt Q9BH77
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