MolNFT v1 · #32687 · protein
Dual binding mode of a novel series of dhodh inhibitors
2BXV · Dihydroorotate dehydrogenase: “Dual binding mode of a novel series of dhodh inhibitors”. X-ray diffraction, 4 ligands (FMN, ORO, 3FT), 5 pockets (best druggability 0.83). MolNFT v1 #32687 on GenesisL1: 3D structure, binding sites…
- PDB
- 2BXV
- Type
- protein
- Length
- 360 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
- FMN, ORO, 3FT, SO4
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroorotate dehydrogenase (EC 1.3.3.1) | protein | 360 | 45% helix, 16% strand | Q02127 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · chains A
- ORO · Orotic acid · ligand · chains A
- 3FT · 2-({[3-fluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 456 | 0.83 | 0.90 | 63 | FMN, ORO, 3FT |
| 2 | 162 | 0.49 | 0.77 | 27 | empty |
| 3 | 90 | 0.42 | 0.79 | 19 | empty |
| 4 | 84 | 0.42 | 0.79 | 19 | empty |
| 5 | 73 | 0.32 | 0.75 | 15 | empty |
Compared structures
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 2BXV · PDBe 2BXV · UniProt Q02127
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.