MolNFT v1 · #88291 · protein
Plasmodium falciparum dihydroorotate dehydrogenase (dhodh) in complex with idi-6273
4CQA: “Plasmodium falciparum dihydroorotate dehydrogenase (dhodh) in complex with idi-6273”. X-ray diffraction, 3 ligands (FMN, ORO, ID6), 7 pockets (best druggability 0.86). MolNFT v1 #88291 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4CQA
- Type
- protein
- Length
- 739 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase
- EC
- 1.3.3.1
- UniProt
- Q54A96
- Ligands
- FMN, ORO, ID6
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroorotate dehydrogenase (EC 1.3.3.1) | protein | 371 | 42% helix, 16% strand | Q54A96 |
| B | Dihydroorotate dehydrogenase (EC 1.3.3.1) | protein | 368 | 43% helix, 17% strand | Q54A96 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- ORO · Orotic acid · ligand · 2 copies · chains A, B
- ID6 · 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 371 | 0.86 | 0.95 | 57 | FMN, ORO, ID6 |
| 2 | 388 | 0.84 | 0.93 | 58 | FMN, ORO, ID6 |
| 3 | 488 | 0.67 | 0.78 | 47 | empty |
| 4 | 302 | 0.56 | 0.76 | 23 | empty |
| 5 | 112 | 0.46 | 0.79 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 505 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4CQA · Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6273 · 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 Q54A96
- Elsewhere: RCSB PDB 4CQA · PDBe 4CQA · UniProt Q54A96
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.