5K0E
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 (A) | Catechol O-methyltransferase | polymer | 215 | 24047.5 | 1 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Norway Rat) | |
2 | B (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
3 | C (A) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 1 | Chemie (NHE) | |||
4 | D (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
5 | E (A) | 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | non-polymer | 297.4 | 1 | Chemie (6OZ) | |||
6 | F (A) | water | water | 18.0 | 57 | Chemie (HOH) |
Sequence modifications
A: 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 | 1 |
Total formula weight | 24047.5 | |
Non-Polymers* | Number of molecules | 4 |
Total formula weight | 563.2 | |
All* | Total formula weight | 24610.7 |