MolNFT v1 · #81325 · protein
Crystal structure of bovine milk xanthine dehydrogenase with NAD bound
3UNA · Xanthine DEHYDROGENASE/OXIDASE: “Crystal structure of bovine milk xanthine dehydrogenase with NAD bound”. X-ray diffraction, 8 ligands (FES, MTE, MOS), 20 pockets (best druggability 0.83). MolNFT v1 #81325 on GenesisL1: 3D…
- PDB
- 3UNA
- Type
- protein
- Length
- 2,575 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
- P80457
- Ligands
- FES, MTE, MOS, FAD, NAD, SAL, CA, CO3
- Pockets
- 20 · best druggability 0.83
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 | 1286 | 34% helix, 23% strand | P80457 |
| B | Xanthine DEHYDROGENASE/OXIDASE (EC 1.17.1.4, 1.17.3.2) | protein | 1289 | 33% helix, 23% strand | P80457 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 4 copies · chains A, B
- MTE · Phosphonic acidmono-(2-amino-5,6-dimercapto-4-oxo-3,7,8A,9,10,10A-hexahydro-4H-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl)ester · ligand · 2 copies · chains A, B
- MOS · Dioxothiomolybdenum(vi) ion · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- SAL · 2-hydroxybenzoic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- CO3 · Carbonate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 13 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, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 884 | 0.83 | 0.85 | 84 | GOL |
| 2 | 879 | 0.83 | 0.85 | 86 | GOL |
| 3 | 838 | 0.82 | 0.85 | 79 | FAD, NAD |
| 4 | 1051 | 0.82 | 0.83 | 107 | empty |
| 5 | 951 | 0.82 | 0.83 | 82 | FAD, NAD |
Interfaces
1 interface between chains.
- A–B · 3079 Ų buried · 57 hydrogen bonds · protein-protein
Compared structures
- 3UNA · Crystal Structure of Bovine Milk Xanthine Dehydrogenase with NAD Bound · 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 P80457
- Elsewhere: RCSB PDB 3UNA · PDBe 3UNA · UniProt P80457
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