6DUM
ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Retinal dehydrogenase 1 | polymer | 501 | 54897.6 | 1 | UniProt (V9HW83) Pfam (PF00171) UniProt (by SIFTS) (P00352) | Homo sapiens (Human) | RalDH1, ALDH-E1, ALHDII, Aldehyde dehydrogenase family 1 member A1, Aldehyde dehydrogenase, cytosolic |
| 2 | B, C (A) | YTTERBIUM (III) ION | non-polymer | 173.0 | 2 | Chemie (YB) | |||
| 3 | D (A) | 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | non-polymer | 408.4 | 1 | Chemie (A5Y) | |||
| 4 | E (A) | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE | non-polymer | 665.4 | 1 | Chemie (NAI) | |||
| 5 | F, G, H, I, J... (A) | CHLORIDE ION | non-polymer | 35.5 | 7 | Chemie (CL) | |||
| 6 | M (A) | water | water | 18.0 | 172 | Chemie (HOH) |
Sequence modifications
A: 1 - 501 (UniProt: V9HW83)
| PDB | External Database | Details |
|---|---|---|
| Ser 121 | Asn 121 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 54897.6 | |
| Non-Polymers* | Number of molecules | 11 |
| Total formula weight | 1668.1 | |
| All* | Total formula weight | 56565.7 |
