MolNFT v1 · #63748 · protein
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 2
3FJ6: “Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 2”. X-ray diffraction, 4 ligands (ORO, FMN, CIH), 4 pockets (best druggability 0.83). MolNFT v1 #63748 on GenesisL1: 3D structure, binding sites…
- PDB
- 3FJ6
- Type
- protein
- Length
- 361 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase
- EC
- 1.3.3.1
- UniProt
- Q02127
- Ligands
- ORO, FMN, CIH, SO4
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroorotate dehydrogenase (EC 1.3.3.1) | protein | 361 | 47% helix, 16% strand | Q02127 |
Ligands and binding sites
- ORO · Orotic acid · ligand · chains A
- FMN · Flavin mononucleotide · ligand · chains A
- CIH · (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- ACT · Acetate ion · additive · 2 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 | 429 | 0.83 | 0.91 | 62 | ORO, FMN, CIH |
| 2 | 92 | 0.41 | 0.78 | 20 | empty |
| 3 | 87 | 0.41 | 0.78 | 19 | ACT |
| 4 | 97 | 0.34 | 0.74 | 23 | empty |
Compared structures
- 3FJ6 · Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 2 · 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 3FJ6 · PDBe 3FJ6 · UniProt Q02127
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