MolNFT v1 · #106156 · protein
Alcohol dehydrogenase crystal structure in complex with NAD
4RQU: “Alcohol dehydrogenase crystal structure in complex with NAD”. X-ray diffraction, 2 ligands (NAD, ZN), 3 pockets (best druggability 0.75). MolNFT v1 #106156 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4RQU
- Type
- protein
- Length
- 750 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- P06525
- Ligands
- NAD, ZN
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alcohol dehydrogenase (EC 1.1.1.1) | protein | 375 | 30% helix, 24% strand | P06525 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains 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
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 519 | 0.75 | 0.82 | 60 | NAD |
| 2 | 655 | 0.72 | 0.79 | 51 | empty |
| 3 | 328 | 0.60 | 0.78 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 1814 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 4RQU · Alcohol Dehydrogenase crystal structure in complex with NAD · the same entry in another collection · chain A against A, TM-score 1.00
- P06525 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase class-P (P06525) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P06525
- Elsewhere: RCSB PDB 4RQU · PDBe 4RQU · UniProt P06525
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