MolNFT v1 · #96894 · protein
Crystal structure of E.COLI enoyl reductase in complex with NAD and AEA16
4JX8 · Enoyl-[acyl-carrier-protein] reductase [NADH] fabi: “Crystal structure of E.COLI enoyl reductase in complex with NAD and AEA16”. X-ray diffraction, 2 ligands (AE6, NAD), 4 pockets (best druggability 0.80). MolNFT v1 #96894 on…
- PDB
- 4JX8
- Type
- protein
- Length
- 502 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH] fabi
- EC
- 1.3.1.9
- UniProt
- P0AEK4
- Ligands
- AE6, NAD
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 258 | 45% helix, 14% strand | P0AEK4 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 244 | 43% helix, 16% strand | P0AEK4 |
Ligands and binding sites
- AE6 · 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one · ligand · 2 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
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 | 631 | 0.80 | 0.85 | 53 | AE6, NAD |
| 2 | 502 | 0.68 | 0.78 | 38 | NAD, AE6 |
| 3 | 102 | 0.39 | 0.76 | 15 | empty |
| 4 | 88 | 0.39 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1683 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 4JX8 · Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AEA16 · 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 B 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 4JX8 · PDBe 4JX8 · UniProt P0AEK4
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