MolNFT v1 · #75208 · protein
Structure of enr G93S mutant-NAD+-triclosan complex
3PJE · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Structure of enr G93S mutant-NAD+-triclosan complex”. X-ray diffraction, 2 ligands (NAD, TCL), 4 pockets (best druggability 0.80). MolNFT v1 #75208 on GenesisL1: 3D structure, binding…
- PDB
- 3PJE
- Type
- protein
- Length
- 514 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
- P0AEK4
- Ligands
- NAD, TCL
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 257 | 49% helix, 14% strand | P0AEK4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- TCL · Triclosan · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 636 | 0.80 | 0.85 | 58 | NAD, TCL |
| 2 | 541 | 0.79 | 0.85 | 42 | NAD, TCL |
| 3 | 72 | 0.36 | 0.78 | 10 | empty |
| 4 | 59 | 0.28 | 0.73 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1718 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 3PJE · Structure of ENR G93S mutant-NAD+-triclosan complex · the same entry in another collection · chain A against A, TM-score 1.00
- P0AEK4 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] fabi… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P0AEK4
- Elsewhere: RCSB PDB 3PJE · PDBe 3PJE · UniProt P0AEK4
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