MolNFT v1 · #28037 · protein
X-ray structure of aldehyde reductase with NADPH
1Y1P · Aldehyde reductase II: “X-ray structure of aldehyde reductase with NADPH”. X-ray diffraction, 4 ligands (NMN, AMP, SO4), 4 pockets (best druggability 0.77). MolNFT v1 #28037 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1Y1P
- Type
- protein
- Length
- 684 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde reductase II
- EC
- 1.1.1.2
- UniProt
- Q9UUN9
- Ligands
- NMN, AMP, SO4, PO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde reductase II (EC 1.1.1.2) | protein | 342 | 40% helix, 15% strand | Q9UUN9 |
Ligands and binding sites
- NMN · Beta-nicotinamide ribose monophosphate · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 553 | 0.77 | 0.83 | 53 | NMN, AMP, PO4 |
| 2 | 688 | 0.75 | 0.81 | 66 | NMN, AMP, PO4 |
| 3 | 253 | 0.69 | 0.85 | 47 | empty |
| 4 | 53 | 0.25 | 0.73 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 718 Ų buried · 9 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 Q9UUN9
- Elsewhere: RCSB PDB 1Y1P · PDBe 1Y1P · UniProt Q9UUN9
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