MolNFT v1 · #14652 · protein
Crystal structure of drosophila melanogaster alcohol dehydrogenase complexed with NADH and acetate at 1.6 a
1MG5: “Crystal structure of drosophila melanogaster alcohol dehydrogenase complexed with NADH and acetate at 1.6 a”. X-ray diffraction, 1 ligand (NAI), 4 pockets (best druggability 0.74). MolNFT v1 #14652 on GenesisL1: 3D structure…
- PDB
- 1MG5
- Type
- protein
- Length
- 510 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- P00334
- Ligands
- NAI
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alcohol dehydrogenase (EC 1.1.1.1) | protein | 255 | 44% helix, 19% strand | P00334 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
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 | 318 | 0.74 | 0.86 | 45 | ACT, NAI |
| 2 | 317 | 0.73 | 0.85 | 42 | ACT, NAI |
| 3 | 203 | 0.58 | 0.80 | 49 | empty |
| 4 | 67 | 0.34 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2619 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 1MG5 · Crystal structure of Drosophila melanogaster alcohol dehydrogenase complexed with NADH… · the same entry in another collection · chain A against A, TM-score 1.00
- P00334 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase (P00334) · a predicted model of the same protein · chain B 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 P00334
- Elsewhere: RCSB PDB 1MG5 · PDBe 1MG5 · UniProt P00334
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