4L1O
Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Aldehyde dehydrogenase | polymer | 469 | 52245.7 | 2 | UniProt (P30838) Pfam (PF00171) Pfam (PF05893) In PDB | Homo sapiens (human) | ALDHIII, Aldehyde dehydrogenase 3, Aldehyde dehydrogenase family 3 member A1 |
2 | A, B | (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one | non-polymer | 381.4 | 2 | Chemie (1VL) | |||
3 | A, B | POTASSIUM ION | non-polymer | 39.1 | 4 | Chemie (K) | |||
4 | A, B | ACETATE ION | non-polymer | 59.0 | 2 | Chemie (ACT) | |||
5 | water | water | 18.0 | 648 | Chemie (HOH) |
Sequence modifications
A, B: 0 - 452 (UniProt: P30838)
PDB | External Database | Details |
---|---|---|
His -16 | - | expression tag |
His -15 | - | expression tag |
His -14 | - | expression tag |
His -13 | - | expression tag |
His -12 | - | expression tag |
His -11 | - | expression tag |
Ser -10 | - | expression tag |
Ser -9 | - | expression tag |
Gly -8 | - | expression tag |
Leu -7 | - | expression tag |
Val -6 | - | expression tag |
Pro -5 | - | expression tag |
Arg -4 | - | expression tag |
Gly -3 | - | expression tag |
Ser -2 | - | expression tag |
His -1 | - | expression tag |
Ala 133 | Ser 134 | variant |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 104491.5 | |
Non-Polymers* | Number of molecules | 8 |
Total formula weight | 1037.3 | |
All* | Total formula weight | 105528.8 |