MolNFT v1 · #48777 · protein
Ensemble refinement of the protein crystal structure of 12-oxo- phytodienoate reductase isoform 3
2Q3O · 12-oxophytodienoate reductase 3: “Ensemble refinement of the protein crystal structure of 12-oxo- phytodienoate reductase isoform 3”. X-ray diffraction, 1 ligand (FMN), 8 pockets (best druggability 0.71). MolNFT v1 #48777 on…
- PDB
- 2Q3O
- Type
- protein
- Length
- 732 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 12-oxophytodienoate reductase 3
- EC
- 1.3.1.42
- UniProt
- Q9FUP0
- Ligands
- FMN
- Pockets
- 8 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 12-oxophytodienoate reductase 3 (EC 1.3.1.42) | protein | 365 | 36% helix, 14% strand | Q9FUP0 |
| B | 12-oxophytodienoate reductase 3 (EC 1.3.1.42) | protein | 367 | 38% helix, 12% strand | Q9FUP0 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 512 | 0.71 | 0.80 | 47 | FMN |
| 2 | 488 | 0.71 | 0.80 | 43 | FMN |
| 3 | 658 | 0.67 | 0.76 | 48 | empty |
| 4 | 58 | 0.45 | 0.84 | 14 | empty |
| 5 | 69 | 0.44 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 329 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2Q3O · Ensemble refinement of the protein crystal structure of 12-oxo-phytodienoate reductase… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9FUP0 · AlphaFold monomer V2.0 prediction for 12-oxophytodienoate reductase 3 (Q9FUP0) · 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 Q9FUP0
- Elsewhere: RCSB PDB 2Q3O · PDBe 2Q3O · UniProt Q9FUP0
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