5P9S
humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one
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 | 221 | 24694.3 | 1 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Rat) | Humanized rat COMT |
| 2 | B (A) | S-ADENOSYL-L-HOMOCYSTEINE | non-polymer | 384.4 | 1 | Chemie (SAH) | |||
| 3 | C (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 4 | D (A) | 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one | non-polymer | 384.5 | 1 | Chemie (7JK) | |||
| 5 | E (A) | water | water | 18.0 | 43 | Chemie (HOH) |
Sequence modifications
A: 1 - 221 (UniProt: P22734)
| PDB | External Database | Details |
|---|---|---|
| Ile 91 | Met 134 | engineered mutation |
| Cys 95 | Tyr 138 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 24694.3 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 793.2 | |
| All* | Total formula weight | 25487.5 |
