MolNFT v1 · #14072 · protein
Crystal structure of E. COLI enoyl reductase-NAD+ with a bound acrylamide inhibitor
1LXC · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of E. COLI enoyl reductase-NAD+ with a bound acrylamide inhibitor”. X-ray diffraction, 2 ligands (NAD, AYM), 5 pockets (best druggability 0.71). MolNFT v1 #14072 on…
- PDB
- 1LXC
- 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]
- EC
- 1.3.1.9
- UniProt
- P29132
- Ligands
- NAD, AYM
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 251 | 49% helix, 15% strand | P29132 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- AYM · 3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]acrylamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 582 | 0.71 | 0.79 | 44 | NAD, AYM |
| 2 | 548 | 0.71 | 0.79 | 41 | NAD, AYM |
| 3 | 86 | 0.39 | 0.77 | 13 | empty |
| 4 | 78 | 0.33 | 0.74 | 17 | empty |
| 5 | 63 | 0.30 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1702 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 1LXC · Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor · 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 P29132
- Elsewhere: RCSB PDB 1LXC · PDBe 1LXC · UniProt P29132
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