5K0G
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole
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 | 220 | 24563.1 | 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, B | 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole | non-polymer | 296.4 | 2 | Chemie (6PM) | |||
4 | A, B | SODIUM ION | non-polymer | 23.0 | 4 | Chemie (NA) | |||
5 | water | water | 18.0 | 249 | 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 | 1099.3 | |
All* | Total formula weight | 50225.4 |