MolNFT v1 · #104813 · protein
Crystal structure of cla-er, a novel enone reductase catalyzing a key step of a gut-bacterial fatty acid saturation metabolism, biohydrogenation
4QLY · Enone reductase cla-er: “Crystal structure of cla-er, a novel enone reductase catalyzing a key step of a gut-bacterial fatty acid…”. X-ray diffraction, 1 ligand (FMN), 6 pockets (best druggability 0.77). MolNFT v1 #104813 on…
- PDB
- 4QLY
- Type
- protein
- Length
- 840 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enone reductase cla-er
- UniProt
- U6C5W9
- Ligands
- FMN
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Enone reductase cla-er | protein | 210 | 47% helix, 18% strand | U6C5W9 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 763 | 0.77 | 0.81 | 91 | FMN |
| 2 | 246 | 0.69 | 0.85 | 38 | FMN |
| 3 | 422 | 0.68 | 0.80 | 49 | FMN |
| 4 | 461 | 0.67 | 0.79 | 51 | FMN |
| 5 | 73 | 0.45 | 0.81 | 12 | empty |
Interfaces
5 interfaces between chains.
- C–D · 3156 Ų buried · 50 hydrogen bonds · protein-protein
- A–B · 3123 Ų buried · 51 hydrogen bonds · protein-protein
- A–C · 141 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 129 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 77 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4QLY · Crystal structure of CLA-ER, a novel e reductase catalyzing a key step of a gut-bacterial… · 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 U6C5W9
- Elsewhere: RCSB PDB 4QLY · PDBe 4QLY · UniProt U6C5W9
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