5K0C
Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-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 | Catechol O-methyltransferase | polymer | 215 | 24047.5 | 2 | UniProt (P22734) Pfam (PF01596) In PDB | Rattus norvegicus (Norway Rat) | |
| 2 | A, B | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 2 | Chemie (NHE) | |||
| 3 | A | 1,2-ETHANEDIOL | non-polymer | 62.1 | 2 | Chemie (EDO) | |||
| 4 | A, B | 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | non-polymer | 297.4 | 2 | Chemie (6OZ) | |||
| 5 | A, B | SODIUM ION | non-polymer | 23.0 | 4 | Chemie (NA) | |||
| 6 | water | water | 18.0 | 393 | Chemie (HOH) |
Sequence modifications
A, B: 2 - 216 (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 | 48095.1 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 1225.5 | |
| All* | Total formula weight | 49320.6 |
