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 (A, B, C, D) | Catechol O-methyltransferase | polymer | 219 | 24476.1 | 4 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Norway Rat) | |
| 2 | E, I, M, R (A, B, C, D) | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) | |||
| 3 | F, J, N, S (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 | G, K, O, P, T... (A, B, C, D) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 6 | Chemie (NHE) | |||
| 5 | H, L, Q, V (A, B, C, D) | POTASSIUM ION | non-polymer | 39.1 | 4 | Chemie (K) | |||
| 6 | W, X, Y, Z (A, B, C, D) | 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 |
