MolNFT v1 · #37108 · protein
Dual binding modes of a novel series of dhodh inhibitors
2FQI · Dihydroorotate dehydrogenase, mitochondrial: “Dual binding modes of a novel series of dhodh inhibitors”. X-ray diffraction, 4 ligands (FMN, ORO, ILH), 3 pockets (best druggability 0.84). MolNFT v1 #37108 on GenesisL1: 3D structure…
- PDB
- 2FQI
- Type
- protein
- Length
- 362 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase, mitochondrial
- EC
- 1.3.3.1
- UniProt
- Q02127
- Ligands
- FMN, ORO, ILH, SO4
- Pockets
- 3 · 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, mitochondrial (EC 1.3.3.1) | protein | 362 | 47% helix, 16% strand | Q02127 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · chains A
- ORO · Orotic acid · ligand · chains A
- ILH · 2-({[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopenta-1,3-diene-1-carboxylic acid · 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
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 | 421 | 0.84 | 0.92 | 65 | FMN, ORO, ILH |
| 2 | 93 | 0.41 | 0.78 | 20 | empty |
| 3 | 83 | 0.40 | 0.79 | 18 | ACT |
Compared structures
- 2FQI · dual binding modes of a novel series of DHODH inhibitors · 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 2FQI · PDBe 2FQI · UniProt Q02127
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