5P9R
humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-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, B | Catechol O-methyltransferase | polymer | 221 | 24694.3 | 2 | UniProt (P22734) Pfam (PF01596) In PDB | Rattus norvegicus (Rat) | Humanized rat COMT |
| 2 | A, B | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 3 | A, B | S-ADENOSYL-L-HOMOCYSTEINE | non-polymer | 384.4 | 2 | Chemie (SAH) | |||
| 4 | A, B | 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one | non-polymer | 290.7 | 2 | Chemie (7JJ) | |||
| 5 | B | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 6 | B | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 7 | water | water | 18.0 | 250 | Chemie (HOH) |
Sequence modifications
A, B: 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 | 2 |
| Total formula weight | 49388.7 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1457.2 | |
| All* | Total formula weight | 50845.9 |
