Research workbench
Crystal structure of porcine aldehyde reductase ternary complex
Analyse Crystal structure of porcine aldehyde reductase ternary complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3CV7
- Type
- protein
- Length
- 322 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase
- EC
- 1.1.1.2
- UniProt
- P50578
- Ligands
- NAP, C2U, SO4
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alcohol dehydrogenase (EC 1.1.1.2) | protein | 322 | 36% helix, 17% strand | P50578 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- C2U · 3,5-dichloro-2-hydroxybenzoic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 485 | 0.72 | 0.82 | 49 | NAP, C2U |
| 2 | 94 | 0.43 | 0.79 | 21 | empty |
| 3 | 62 | 0.42 | 0.81 | 21 | empty |
| 4 | 85 | 0.39 | 0.77 | 20 | empty |
Compared structures
- 3CV7 · Crystal structure of porcine aldehyde reductase ternary complex · the same entry in another collection · chain A against A, TM-score 1.00
- P50578 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member A1 (P50578) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P50578
- Elsewhere: RCSB PDB 3CV7 · PDBe 3CV7 · UniProt P50578
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