Ternary complex crystal structure of secondary alcohol dehydrogenases from the thermoanaerobacter ethanolicus mutants C295A and I86A provides better understanding of catalytic mechanism

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 26% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
• 2RP · (2R)-pentan-2-ol · ligand · 4 copies · chains A, B, C, D
• ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
• K · Potassium 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

14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 1901 Ų buried · 37 hydrogen bonds · protein-protein
• C–D · 1889 Ų buried · 42 hydrogen bonds · protein-protein
• A–D · 1145 Ų buried · 25 hydrogen bonds · protein-protein
• B–C · 1130 Ų buried · 21 hydrogen bonds · protein-protein
• A–C · 734 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 modified (formylation).

Compared structures

• 7UUT · Ternary complex crystal structure of secondary alcohol dehydrogenases from the… · the same entry in another collection · chain D against D, TM-score 1.00
• P14941 · AlphaFold monomer V2.0 prediction for NADP-dependent isopropanol dehydrogenase (P14941) · a predicted model of the same protein · chain C 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 P14941
• Elsewhere: RCSB PDB 7UUT · PDBe 7UUT · UniProt P14941