MolNFT v1 · #70729 · protein
Enoyl-acp reductase from plasmodium falciparum (pfenr) in complex with triclosan variant T2
3LT1: “Enoyl-acp reductase from plasmodium falciparum (pfenr) in complex with triclosan variant T2”. X-ray diffraction, 2 ligands (NAD, FT2), 6 pockets (best druggability 0.82). MolNFT v1 #70729 on GenesisL1: 3D structure, binding sites…
- PDB
- 3LT1
- Type
- protein
- Length
- 577 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acp reductase
- EC
- 1.3.1.9
- UniProt
- Q9BJJ9
- Ligands
- NAD, FT2
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acp reductase (EC 1.3.1.9) | protein | 288 | 48% helix, 16% strand | Q9BJJ9 |
| B | Enoyl-acp reductase (EC 1.3.1.9) | protein | 289 | 45% helix, 16% strand | Q9BJJ9 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- FT2 · 5-(chloromethyl)-2-(2,4-dichlorophenoxy)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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 554 | 0.82 | 0.87 | 45 | NAD, FT2 |
| 2 | 567 | 0.81 | 0.87 | 48 | NAD, FT2 |
| 3 | 183 | 0.57 | 0.80 | 28 | empty |
| 4 | 204 | 0.56 | 0.79 | 23 | empty |
| 5 | 270 | 0.54 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1658 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 3LT1 · Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex with triclosan variant… · 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 Q9BJJ9
- Elsewhere: RCSB PDB 3LT1 · PDBe 3LT1 · UniProt Q9BJJ9
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