MolNFT v1 · #18539 · protein
The crystal structure and reaction mechanism of E. COLI 2,4-dienoyl CoA reductase
1PS9 · 2,4-dienoyl-CoA reductase: “The crystal structure and reaction mechanism of E. COLI 2,4-dienoyl CoA reductase”. X-ray diffraction, 6 ligands (SF4, FAD, FMN), 5 pockets (best druggability 0.84). MolNFT v1 #18539 on GenesisL1: 3D…
- PDB
- 1PS9
- Type
- protein
- Length
- 671 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2,4-dienoyl-CoA reductase
- EC
- 1.3.1.34
- UniProt
- P42593
- Ligands
- SF4, FAD, FMN, NAP, MDE, CL
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2,4-dienoyl-CoA reductase (EC 1.3.1.34) | protein | 671 | 32% helix, 19% strand | P42593 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- FMN · Flavin mononucleotide · ligand · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- MDE · 5-mercaptoethanol-2-decenoyl-coenzyme A · ligand · chains A
- CL · Chloride ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 736 | 0.84 | 0.88 | 78 | FMN, MDE |
| 2 | 950 | 0.79 | 0.81 | 97 | FAD, NAP |
| 3 | 58 | 0.68 | 0.96 | 16 | empty |
| 4 | 234 | 0.63 | 0.82 | 28 | empty |
| 5 | 78 | 0.31 | 0.73 | 14 | CL |
Compared structures
- 1PS9 · The Crystal Structure and Reaction Mechanism of E. coli 2,4-Dienoyl CoA Reductase · the same entry in another collection · chain A against A, TM-score 1.00
- P42593 · AlphaFold monomer V2.0 prediction for 2,4-dienoyl-CoA reductase… · 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 P42593
- Elsewhere: RCSB PDB 1PS9 · PDBe 1PS9 · UniProt P42593
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