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) PubChem (53379376) | |||
| 3 | C (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) PubChem (888) | |||
| 4 | D (A) | S-ADENOSYLMETHIONINE | non-polymer | 398.4 | 1 | Chemie (SAM) PubChem (5136) PubChem (34755) PubChem (58633578) PubChem (60038769) PubChem (73897310) PubChem (58766358) PubChem (87224684) PubChem (131697735) PubChem (9865603) PubChem (145712080) PubChem (12312798) PubChem (132988922) PubChem (134692588) PubChem (135030730) PubChem (140459785) PubChem (163046094) | |||
| 5 | E (A) | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | non-polymer | 195.2 | 1 | Chemie (MES) PubChem (4478249) | |||
| 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 |
