MolNFT v1 · #6635 · protein
Crystal structure of xanthine oxidase from bovine milk
1FIQ: “Crystal structure of xanthine oxidase from bovine milk”. X-ray diffraction, 5 ligands (FES, FAD, MTE), 12 pockets (best druggability 0.87). MolNFT v1 #6635 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1FIQ
- Type
- protein
- Length
- 1,214 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xanthine oxidase
- EC
- 1.1.3.22
- UniProt
- P80457
- Ligands
- FES, FAD, MTE, MOS, SAL
- Pockets
- 12 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Xanthine oxidase (EC 1.1.3.22) | protein | 164 | 32% helix, 20% strand | P80457 |
| B | Xanthine oxidase (EC 1.1.3.22) | protein | 305 | 33% helix, 24% strand | P80457 |
| C | Xanthine oxidase (EC 1.1.3.22) | protein | 745 | 31% helix, 25% strand | P80457 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A, C
- FAD · Flavin-adenine dinucleotide · ligand · 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 · chains A, C
- MOS · Dioxothiomolybdenum(vi) ion · ligand · chains C
- SAL · 2-hydroxybenzoic acid · ligand · chains C
- GOL · Glycerol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1085 | 0.87 | 0.89 | 118 | FAD |
| 2 | 567 | 0.80 | 0.86 | 64 | empty |
| 3 | 339 | 0.80 | 0.90 | 68 | MTE, MOS, SAL |
| 4 | 247 | 0.66 | 0.83 | 34 | empty |
| 5 | 284 | 0.63 | 0.80 | 40 | empty |
Interfaces
3 interfaces between chains.
- A–C · 2077 Ų buried · 34 hydrogen bonds · protein-protein
- B–C · 1281 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 1249 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
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 1FIQ · PDBe 1FIQ · UniProt P80457
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