MolNFT v1 · #96152 · protein
2.2A resolution structure of cobalt and zinc bound thermostable alcohol dehydrogenase from pyrobaculum aerophilum
4JBH · Alcohol dehydrogenase (zinc): “2.2A resolution structure of cobalt and zinc bound thermostable alcohol dehydrogenase from pyrobaculum…”. X-ray diffraction, 3 ligands (ZN, CO, CL), 9 pockets (best druggability 0.66). MolNFT v1 #96152…
- PDB
- 4JBH
- Type
- protein
- Length
- 1,327 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase (zinc)
- EC
- 1.1.1.1
- UniProt
- Q8ZUP0
- Ligands
- ZN, CO, CL
- Pockets
- 9 · best druggability 0.66
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Alcohol dehydrogenase (zinc) (EC 1.1.1.1) | protein | 333 | 33% helix, 27% strand | Q8ZUP0 |
| B | Alcohol dehydrogenase (zinc) (EC 1.1.1.1) | protein | 329 | 31% helix, 28% strand | Q8ZUP0 |
| D | Alcohol dehydrogenase (zinc) (EC 1.1.1.1) | protein | 332 | 32% helix, 27% strand | Q8ZUP0 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- CO · Cobalt (II) ion · metal · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 3 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 427 | 0.66 | 0.79 | 58 | CL |
| 2 | 358 | 0.66 | 0.80 | 50 | empty |
| 3 | 402 | 0.65 | 0.79 | 50 | CL |
| 4 | 605 | 0.64 | 0.75 | 56 | empty |
| 5 | 391 | 0.61 | 0.77 | 42 | CL |
Interfaces
4 interfaces between chains.
- A–C · 708 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 438 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 428 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 14 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4JBH · 2.2A resolution structure of cobalt and zinc bound thermostable alcohol dehydrogenase… · the same entry in another collection · 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 Q8ZUP0
- Elsewhere: RCSB PDB 4JBH · PDBe 4JBH · UniProt Q8ZUP0
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