MolNFT v1 · #161954 · protein
Crystal structure of human dhodh in complex with bay 2402234
6QU7 · Dihydroorotate dehydrogenase (quinone), mitochondrial: “Crystal structure of human dhodh in complex with bay 2402234”. X-ray diffraction, 4 ligands (ORO, FMN, JJE), 4 pockets (best druggability 0.83). MolNFT v1 #161954 on GenesisL1…
- PDB
- 6QU7
- Type
- protein
- Length
- 363 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- EC
- 1.3.5.2
- UniProt
- Q02127
- Ligands
- ORO, FMN, JJE, SO4
- Pockets
- 4 · 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 (quinone), mitochondrial (EC 1.3.5.2) | protein | 363 | 45% helix, 16% strand | Q02127 |
Ligands and binding sites
- ORO · Orotic acid · ligand · chains A
- FMN · Flavin mononucleotide · ligand · chains A
- JJE · ~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- ACT · Acetate ion · additive · 4 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 433 | 0.83 | 0.91 | 63 | ORO, FMN, JJE |
| 2 | 168 | 0.55 | 0.80 | 25 | empty |
| 3 | 77 | 0.43 | 0.80 | 19 | empty |
| 4 | 73 | 0.42 | 0.80 | 20 | ACT |
Compared structures
- 6QU7 · Crystal structure of human DHODH in complex with BAY 2402234 · 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 6QU7 · PDBe 6QU7 · UniProt Q02127
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