MolNFT v1 · #107697 · protein
Human aldehyde oxidase in complex with phthalazine and thioridazine
4UHX: “Human aldehyde oxidase in complex with phthalazine and thioridazine”. X-ray diffraction, 7 ligands (FES, MTE, MOS), 15 pockets (best druggability 0.86). MolNFT v1 #107697 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4UHX
- Type
- protein
- Length
- 1,290 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde oxidase
- EC
- 1.2.3.1
- UniProt
- Q06278
- Ligands
- FES, MTE, MOS, FAD, 4FT, LZU, RTZ
- Pockets
- 15 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde oxidase (EC 1.2.3.1) | protein | 1290 | 35% helix, 23% strand | Q06278 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A
- 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
- MOS · Dioxothiomolybdenum(vi) ion · ligand · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- 4FT · phthalazine · ligand · chains A
- LZU · 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine · ligand · chains A
- RTZ · 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine · ligand · chains A
- MLI · Malonate ion · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 601 | 0.86 | 0.91 | 76 | FAD, MLI |
| 2 | 845 | 0.82 | 0.84 | 74 | empty |
| 3 | 800 | 0.81 | 0.84 | 97 | MTE, MOS, 4FT |
| 4 | 437 | 0.80 | 0.88 | 61 | MLI |
| 5 | 609 | 0.73 | 0.80 | 54 | empty |
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 Q06278
- Elsewhere: RCSB PDB 4UHX · PDBe 4UHX · UniProt Q06278
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