Research workbench
Crystal structure of human alcohol dehydrogenase alpha-alpha isoform complexed with N-cyclopentyl-N-cyclobutylformamide determined to 2.5 ångström resolution
Analyse Crystal structure of human alcohol dehydrogenase alpha-alpha isoform complexed… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1U3T
- Type
- protein
- Length
- 748 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase alpha chain
- EC
- 1.1.1.1
- UniProt
- P07327
- Ligands
- NAD, CCB, ZN
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alcohol dehydrogenase alpha chain (EC 1.1.1.1) | protein | 374 | 30% helix, 26% strand | P07327 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- CCB · Cyclobutyl(cyclopentyl)formamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 614 | 0.77 | 0.83 | 69 | NAD, CCB |
| 2 | 485 | 0.74 | 0.83 | 52 | NAD, CCB |
| 3 | 431 | 0.66 | 0.79 | 58 | empty |
| 4 | 125 | 0.47 | 0.79 | 23 | empty |
| 5 | 77 | 0.42 | 0.80 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 1779 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 1U3T · Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- P07327 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase 1A (P07327) · a predicted model of the same protein · chain B 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 P07327
- Elsewhere: RCSB PDB 1U3T · PDBe 1U3T · UniProt P07327
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