MolNFT v1 · #17787 · protein
Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data
1P45 · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural…”. X-ray diffraction, 2 ligands (TCL, NAD), 8 pockets (best druggability…
- PDB
- 1P45
- Type
- protein
- Length
- 536 residues
- Chains
- 2
- 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
- TCL, NAD
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 44% helix, 16% strand | P0A5Y6 |
Ligands and binding sites
- TCL · Triclosan · ligand · 3 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 577 | 0.81 | 0.86 | 48 | NAD, TCL |
| 2 | 775 | 0.80 | 0.83 | 54 | NAD, TCL |
| 3 | 133 | 0.43 | 0.76 | 17 | empty |
| 4 | 113 | 0.39 | 0.76 | 15 | empty |
| 5 | 79 | 0.38 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1579 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1P45 · 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 1P45 · PDBe 1P45 · UniProt P0A5Y6
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