MolNFT v1 · #152693 · protein
Crystal structure of alcohol dehydrogenase from geobacillus stearothermophilus
6IQD: “Crystal structure of alcohol dehydrogenase from geobacillus stearothermophilus”. X-ray diffraction, 1 ligand (ZN), 20 pockets (best druggability 0.80). MolNFT v1 #152693 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6IQD
- Type
- protein
- Length
- 2,688 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- P42327
- Ligands
- ZN
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Alcohol dehydrogenase (EC 1.1.1.1) | protein | 336 | 31% helix, 28% strand | P42327 |
Ligands and binding sites
- ZN · Zinc ion · metal · 16 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 752 | 0.80 | 0.84 | 82 | empty |
| 2 | 517 | 0.76 | 0.83 | 72 | empty |
| 3 | 720 | 0.76 | 0.81 | 71 | empty |
| 4 | 824 | 0.75 | 0.79 | 83 | empty |
| 5 | 507 | 0.75 | 0.83 | 67 | empty |
Interfaces
13 interfaces between chains.
- C–G · 1588 Ų buried · 13 hydrogen bonds · protein-protein
- A–F · 1564 Ų buried · 15 hydrogen bonds · protein-protein
- E–H · 1557 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 1557 Ų buried · 15 hydrogen bonds · protein-protein
- D–F · 599 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6IQD · Crystal structure of Alcohol dehydrogenase from Geobacillus stearothermophilus · the same entry in another collection · chain H against H, TM-score 1.00
- P42327 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase (P42327) · a predicted model of the same protein · chain F 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 P42327
- Elsewhere: RCSB PDB 6IQD · PDBe 6IQD · UniProt P42327
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