9Q49
Structure-activity-relationship studies of guanidine-based ALDH1B1 inhibitors
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Aldehyde dehydrogenase X, mitochondrial | polymer | 493 | 54714.1 | 2 | UniProt (P30837) Pfam (PF00171) | Homo sapiens (human) | Aldehyde dehydrogenase 5,Aldehyde dehydrogenase family 1 member B1 |
| 2 | C, G (A, B) | NICOTINAMIDE-ADENINE-DINUCLEOTIDE | non-polymer | 663.4 | 2 | Chemie (NAD) | |||
| 3 | D, H (A, B) | (4M)-3-ethyl-4-[(4S)-3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-6,7-dihydroimidazo[1,2-a]pyrimidin-1(5H)-yl]benzonitrile | non-polymer | 441.6 | 2 | Chemie (A1COB) | |||
| 4 | E, F, I, J (A, B) | SODIUM ION | non-polymer | 23.0 | 4 | Chemie (NA) PubChem (923) | |||
| 5 | K, L (A, B) | water | water | 18.0 | 42 | Chemie (HOH) |
Sequence modifications
A, B: 8 - 500 (UniProt: P30837)
| PDB | External Database | Details |
|---|---|---|
| Arg 90 | Leu 107 | variant |
| Met 236 | Val 253 | variant |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 109428.1 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 2301.9 | |
| All* | Total formula weight | 111730.0 |
