MolNFT v1 · #35186 · protein
Crystal structure of rat xanthine oxidoreductase mutant (W335A and F336L)
2E3T · Xanthine DEHYDROGENASE/OXIDASE: “Crystal structure of rat xanthine oxidoreductase mutant (W335A and F336L)”. X-ray diffraction, 6 ligands (FES, BCT, FAD), 20 pockets (best druggability 0.87). MolNFT v1 #35186 on GenesisL1: 3D…
- PDB
- 2E3T
- Type
- protein
- Length
- 2,572 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xanthine DEHYDROGENASE/OXIDASE
- EC
- 1.17.1.4, 1.17.3.2
- UniProt
- P22985
- Ligands
- FES, BCT, FAD, URC, CA, PO4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Xanthine DEHYDROGENASE/OXIDASE (EC 1.17.1.4, 1.17.3.2) | protein | 1291 | 34% helix, 23% strand | P22985 |
| B | Xanthine DEHYDROGENASE/OXIDASE (EC 1.17.1.4, 1.17.3.2) | protein | 1281 | 33% helix, 23% strand | P22985 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 4 copies · chains A, B
- BCT · Bicarbonate ion · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- URC · Uric acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · 11 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1016 | 0.87 | 0.88 | 127 | empty |
| 2 | 1108 | 0.85 | 0.87 | 131 | empty |
| 3 | 1174 | 0.85 | 0.86 | 115 | PO4, FAD |
| 4 | 452 | 0.83 | 0.90 | 56 | PO4, FAD |
| 5 | 402 | 0.80 | 0.89 | 68 | PO4 |
Interfaces
1 interface between chains.
- A–B · 2718 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 2E3T · Crystal structure of rat xanthine oxidoreductase mutant (W335A and F336L) · the same entry in another collection · chain A against A, TM-score 1.00
- P22985 · AlphaFold monomer V2.0 prediction for xanthine DEHYDROGENASE/OXIDASE (P22985) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P22985
- Elsewhere: RCSB PDB 2E3T · PDBe 2E3T · UniProt P22985
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