4XUE
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (B, A) | Catechol O-methyltransferase | polymer | 215 | 23919.5 | 2 | UniProt (P21964) Pfam (PF01596) | Homo sapiens (Human) | |
| 2 | C, F (B, A) | 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one | non-polymer | 278.3 | 2 | Chemie (43J) | |||
| 3 | D, G (B, A) | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 4 | E, H (B, A) | S-ADENOSYLMETHIONINE | non-polymer | 398.4 | 2 | Chemie (SAM) | |||
| 5 | I, J (B, A) | water | water | 18.0 | 120 | Chemie (HOH) |
Sequence modifications
B, A: 52 - 265 (UniProt: P21964)
| PDB | External Database | Details |
|---|---|---|
| Ala 51 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 47838.9 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1402.1 | |
| All* | Total formula weight | 49241.0 |
