MolNFT v1 · #66963 · protein
Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM2
3I68 · Dihydroorotate dehydrogenase homolog, mitochondrial: “Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM2”. X-ray diffraction, 3 ligands (J4Z, FMN, ORO), 3 pockets (best druggability…
- PDB
- 3I68
- Type
- protein
- Length
- 378 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase homolog, mitochondrial
- EC
- 1.3.3.1
- UniProt
- Q08210
- Ligands
- J4Z, FMN, ORO
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroorotate dehydrogenase homolog, mitochondrial (EC 1.3.3.1) | protein | 378 | 43% helix, 16% strand | Q08210 |
Ligands and binding sites
- J4Z · N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine · ligand · chains A
- FMN · Flavin mononucleotide · ligand · chains A
- ORO · Orotic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.85 | 0.92 | 66 | J4Z, FMN, ORO |
| 2 | 64 | 0.36 | 0.78 | 20 | empty |
| 3 | 54 | 0.35 | 0.79 | 17 | empty |
Compared structures
- 3I68 · Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based… · the same entry in another collection · chain A against A, TM-score 1.00
- Q08210 · AlphaFold monomer V2.0 prediction for dihydroorotate dehydrogenase (quinone)… · 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 Q08210
- Elsewhere: RCSB PDB 3I68 · PDBe 3I68 · UniProt Q08210
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