Research workbench
Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data
Analyse Targeting tuberculosis and malaria through inhibition of enoyl reductase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1P44
- Type
- protein
- Length
- 1,608 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P0A5Y6
- Ligands
- NAD, GEQ
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 44% helix, 16% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- GEQ · 5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1182 | 0.83 | 0.84 | 59 | empty |
| 2 | 774 | 0.81 | 0.84 | 53 | NAD, GEQ |
| 3 | 774 | 0.81 | 0.83 | 52 | NAD |
| 4 | 838 | 0.80 | 0.83 | 58 | NAD, GEQ |
| 5 | 591 | 0.80 | 0.85 | 53 | NAD |
Interfaces
9 interfaces between chains.
- A–B · 1570 Ų buried · 16 hydrogen bonds · protein-protein
- E–F · 1535 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1517 Ų buried · 18 hydrogen bonds · protein-protein
- C–F · 1430 Ų buried · 17 hydrogen bonds · protein-protein
- D–E · 1421 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 1P44 · Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound… · 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 P0A5Y6
- Elsewhere: RCSB PDB 1P44 · PDBe 1P44 · UniProt P0A5Y6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.