MolNFT v1 · #145284 · protein
Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43
6CJF · Dihydroorotate dehydrogenase (quinone), mitochondrial: “Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43”. X-ray diffraction, 4 ligands (ZWI, FMN, ORO), 6 pockets (best druggability 0.83). MolNFT…
- PDB
- 6CJF
- Type
- protein
- Length
- 699 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- EC
- 1.3.5.2
- UniProt
- Q02127
- Ligands
- ZWI, FMN, ORO, F54
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroorotate dehydrogenase (quinone), mitochondrial (EC 1.3.5.2) | protein | 350 | 47% helix, 17% strand | Q02127 |
| B | Dihydroorotate dehydrogenase (quinone), mitochondrial (EC 1.3.5.2) | protein | 349 | 47% helix, 17% strand | Q02127 |
Ligands and binding sites
- ZWI · 3-[decyl(dimethyl)ammonio]propane-1-sulfonate · ligand · 3 copies · chains A, B
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- ORO · Orotic acid · ligand · 2 copies · chains A, B
- F54 · 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 425 | 0.83 | 0.91 | 63 | empty |
| 2 | 775 | 0.81 | 0.84 | 93 | FMN, ORO, F54, ZWI |
| 3 | 715 | 0.80 | 0.84 | 90 | FMN, ORO, F54 |
| 4 | 71 | 0.44 | 0.82 | 18 | empty |
| 5 | 69 | 0.42 | 0.80 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1798 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 6CJF · Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43 · 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 Q02127
- Elsewhere: RCSB PDB 6CJF · PDBe 6CJF · UniProt Q02127
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