4XUD
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Catechol O-methyltransferase | polymer | 218 | 24259.9 | 1 | UniProt (P21964) Pfam (PF01596) | Homo sapiens (Human) | |
| 2 | B (A) | [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid | non-polymer | 307.1 | 1 | Chemie (43H) | |||
| 3 | C (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 4 | D (A) | S-ADENOSYLMETHIONINE | non-polymer | 398.4 | 1 | Chemie (SAM) | |||
| 5 | E (A) | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | non-polymer | 195.2 | 1 | Chemie (MES) | |||
| 6 | F (A) | water | water | 18.0 | 162 | Chemie (HOH) |
Sequence modifications
A: 48 - 265 (UniProt: P21964)
| PDB | External Database | Details |
|---|---|---|
| Ala 51 | Met 51 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 24259.9 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 925.1 | |
| All* | Total formula weight | 25185.0 |
