MolNFT v1 · #35270 · protein
Crystal structure of trypanosoma cruzi dihydroorotate dehydrogenase in complex with fumarate
2E6D: “Crystal structure of trypanosoma cruzi dihydroorotate dehydrogenase in complex with fumarate”. X-ray diffraction, 3 ligands (FMN, FUM, NCO), 7 pockets (best druggability 0.80). MolNFT v1 #35270 on GenesisL1: 3D structure, binding…
- PDB
- 2E6D
- Type
- protein
- Length
- 624 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroorotate dehydrogenase
- EC
- 1.3.3.1
- UniProt
- Q4D3W2
- Ligands
- FMN, FUM, NCO
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydroorotate dehydrogenase (EC 1.3.3.1) | protein | 312 | 38% helix, 21% strand | Q4D3W2 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- FUM · Fumaric acid · ligand · 2 copies · chains A, B
- NCO · Cobalt hexammine(iii) · ligand · chains A
- GOL · Glycerol · additive · 5 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.80 | 0.93 | 39 | FMN, FUM |
| 2 | 258 | 0.77 | 0.90 | 43 | FMN, FUM |
| 3 | 77 | 0.55 | 0.85 | 14 | empty |
| 4 | 78 | 0.49 | 0.83 | 22 | empty |
| 5 | 60 | 0.47 | 0.84 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2256 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 2E6D · Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q4D3W2 · AlphaFold monomer V2.0 prediction for dihydroorotate dehydrogenase (fumarate) (Q4D3W2) · a predicted model of the same protein · 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 Q4D3W2
- Elsewhere: RCSB PDB 2E6D · PDBe 2E6D · UniProt Q4D3W2
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