MolNFT v1 · #184475 · protein
Human aldehyde oxidase in complex with raloxifene
7ORC: “Human aldehyde oxidase in complex with raloxifene”. X-ray diffraction, 5 ligands (FES, RAL, MTE), 20 pockets (best druggability 0.88). MolNFT v1 #184475 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7ORC
- Type
- protein
- Length
- 2,594 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde oxidase
- EC
- 1.2.3.1, 1.17.3.-
- UniProt
- Q06278
- Ligands
- FES, RAL, MTE, MOS, FAD
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde oxidase (EC 1.2.3.1, 1.17.3.-) | protein | 1295 | 34% helix, 23% strand | Q06278 |
| B | Aldehyde oxidase (EC 1.2.3.1, 1.17.3.-) | protein | 1299 | 34% helix, 23% strand | Q06278 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 4 copies · chains A, B
- RAL · Raloxifene · 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
- MLI · Malonate ion · additive · 4 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 | 842 | 0.88 | 0.90 | 104 | MLI |
| 2 | 576 | 0.84 | 0.90 | 75 | FAD |
| 3 | 872 | 0.84 | 0.86 | 92 | FAD |
| 4 | 792 | 0.82 | 0.85 | 98 | MTE, MOS, RAL |
| 5 | 351 | 0.81 | 0.91 | 54 | empty |
Interfaces
1 interface between chains.
- A–B · 2716 Ų buried · 68 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 Q06278
- Elsewhere: RCSB PDB 7ORC · PDBe 7ORC · UniProt Q06278
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