MolNFT v1 · #1296 · protein
Crystal structure of the active-site mutant PHE93->TRP of horse liver alcohol dehydrogenase in complex with NAD and inhibitor trifluoroethanol
1AXE: “Crystal structure of the active-site mutant PHE93->TRP of horse liver alcohol dehydrogenase in complex with…”. X-ray diffraction, 2 ligands (NAD, ZN), 3 pockets (best druggability 0.73). MolNFT v1 #1296 on GenesisL1: 3D structure…
- PDB
- 1AXE
- Type
- protein
- Length
- 748 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- P00327
- Ligands
- NAD, ZN
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alcohol dehydrogenase (EC 1.1.1.1) | protein | 374 | 29% helix, 26% strand | P00327 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- ETF · Trifluoroethanol · additive · 2 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 | 411 | 0.73 | 0.83 | 59 | NAD, ETF |
| 2 | 481 | 0.72 | 0.82 | 65 | NAD, ETF |
| 3 | 443 | 0.70 | 0.81 | 50 | empty |
Interfaces
1 interface between chains.
- A–B · 1762 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 1AXE · Crystal structure of the active-site mutant PHE93->TRP of horse liver alcohol… · the same entry in another collection · chain A against A, TM-score 1.00
- P00327 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase E chain (P00327) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 P00327
- Elsewhere: RCSB PDB 1AXE · PDBe 1AXE · UniProt P00327
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