MolNFT v1 · #11559 · protein
Alcohol dehydrogenase from clostridium beijerinckii: crystal structure of mutant with enhanced thermal stability
1JQB · NADP-dependent alcohol dehydrogenase: “Alcohol dehydrogenase from clostridium beijerinckii: crystal structure of mutant with enhanced thermal…”. X-ray diffraction, 1 ligand (ZN), 13 pockets (best druggability 0.77). MolNFT v1 #11559…
- PDB
- 1JQB
- Type
- protein
- Length
- 1,404 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADP-dependent alcohol dehydrogenase
- EC
- 1.1.1.2
- UniProt
- P25984
- Ligands
- ZN
- Pockets
- 13 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | NADP-dependent alcohol dehydrogenase (EC 1.1.1.2) | protein | 351 | 32% helix, 26% strand | P25984 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1164 | 0.77 | 0.80 | 95 | empty |
| 2 | 666 | 0.75 | 0.81 | 59 | empty |
| 3 | 507 | 0.74 | 0.82 | 57 | empty |
| 4 | 380 | 0.71 | 0.82 | 54 | empty |
| 5 | 428 | 0.71 | 0.81 | 50 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1791 Ų buried · 29 hydrogen bonds · protein-protein
- C–D · 1774 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 1121 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 1116 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 814 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1JQB · Alcohol Dehydrogenase from Clostridium Beijerinckii: Crystal Structure of Mutant with… · the same entry in another collection · chain D against D, TM-score 1.00
- P25984 · AlphaFold monomer V2.0 prediction for NADP-dependent isopropanol dehydrogenase (P25984) · a predicted model of the same protein · chain D 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 P25984
- Elsewhere: RCSB PDB 1JQB · PDBe 1JQB · UniProt P25984
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