MolNFT v1 · #20064 · protein
Alcohol dehydrogenase from sulfolobus solfataricus complexed with NAD(H) and 2-ethoxyethanol
1R37 · NAD-dependent alcohol dehydrogenase: “Alcohol dehydrogenase from sulfolobus solfataricus complexed with NAD(H) and 2-ethoxyethanol”. X-ray diffraction, 3 ligands (NAD, ETX, ZN), 5 pockets (best druggability 0.80). MolNFT v1 #20064…
- PDB
- 1R37
- Type
- protein
- Length
- 694 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- P39462
- Ligands
- NAD, ETX, ZN
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 347 | 31% helix, 29% strand | P39462 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- ETX · 2-ethoxyethanol · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 324 | 0.80 | 0.90 | 50 | NAD, ETX |
| 2 | 572 | 0.77 | 0.83 | 74 | NAD, ETX |
| 3 | 268 | 0.55 | 0.76 | 32 | empty |
| 4 | 184 | 0.45 | 0.75 | 36 | empty |
| 5 | 50 | 0.33 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2020 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 1R37 · Alcohol dehydrogenase from sulfolobus solfataricus complexed with NAD(H) and… · the same entry in another collection · chain A against A, TM-score 1.00
- P39462 · AlphaFold monomer V2.0 prediction for NAD-dependent alcohol dehydrogenase (P39462) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 P39462
- Elsewhere: RCSB PDB 1R37 · PDBe 1R37 · UniProt P39462
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