5K0L
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, C, D | Catechol O-methyltransferase | polymer | 219 | 24476.1 | 4 | UniProt (P22734) Pfam (PF01596) In PDB | Rattus norvegicus (Norway Rat) | |
2 | A, B, C, D | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) | |||
3 | A, B, C, D | 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole | non-polymer | 325.4 | 4 | Chemie (6P2) | |||
4 | A, B, C, D | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 6 | Chemie (NHE) | |||
5 | A, B, C, D | POTASSIUM ION | non-polymer | 39.1 | 4 | Chemie (K) | |||
6 | water | water | 18.0 | 569 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 2 - 220 (UniProt: P22734)
PDB | External Database | Details |
---|---|---|
Ile 91 | Met 91 | engineered mutation |
Cys 95 | Tyr 95 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 4 |
Total formula weight | 97904.2 | |
Non-Polymers* | Number of molecules | 18 |
Total formula weight | 2799.1 | |
All* | Total formula weight | 100703.3 |