MolNFT v1 · #80631 · protein
Dihydroorotate dehydrogenase (dhodh) crystal structure in complex with small molecule inhibitor
3U2O · Dihydroorotate dehydrogenase (quinone), mitochondrial: “Dihydroorotate dehydrogenase (dhodh) crystal structure in complex with small molecule inhibitor”. X-ray diffraction, 4 ligands (FMN, ORO, 03U), 4 pockets (best druggability…
- PDB
- 3U2O
- Type
- protein
- Length
- 366 residues
- Chains
- 1
- 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
- FMN, ORO, 03U, SO4
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroorotate dehydrogenase (quinone), mitochondrial (EC 1.3.5.2) | protein | 366 | 47% helix, 16% strand | Q02127 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · chains A
- ORO · Orotic acid · ligand · chains A
- 03U · methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- ACT · Acetate ion · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 586 | 0.84 | 0.89 | 74 | FMN, ORO, 03U |
| 2 | 100 | 0.43 | 0.78 | 20 | ACT |
| 3 | 91 | 0.42 | 0.79 | 21 | empty |
| 4 | 92 | 0.38 | 0.76 | 16 | empty |
Compared structures
- 3U2O · Dihydroorotate Dehydrogenase (DHODH) crystal structure in complex with small molecule… · 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 3U2O · PDBe 3U2O · UniProt Q02127
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