5K0J
Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Catechol O-methyltransferase | polymer | 220 | 24563.1 | 2 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Norway Rat) | |
| 2 | C, G (A, B) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 2 | Chemie (NHE) | |||
| 3 | D, I (A, B) | 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole | non-polymer | 325.4 | 2 | Chemie (6P2) | |||
| 4 | E, F, H, J (A, B) | SODIUM ION | non-polymer | 23.0 | 4 | Chemie (NA) | |||
| 5 | K, L (A, B) | water | water | 18.0 | 335 | Chemie (HOH) |
Sequence modifications
A, B: 2 - 221 (UniProt: P22734)
| PDB | External Database | Details |
|---|---|---|
| Ile 91 | Met 91 | engineered mutation |
| Cys 95 | Tyr 95 | engineered mutation |
| Glu 156 | Lys 156 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 49126.1 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1157.4 | |
| All* | Total formula weight | 50283.5 |
