5K0N
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-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, C, D (A, B, C, D) | Catechol O-methyltransferase | polymer | 220 | 24563.1 | 4 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Norway Rat) | |
| 2 | E, S (A, D) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 2 | Chemie (EDO) | |||
| 3 | F, J, N, T (A, B, C, D) | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) | |||
| 4 | G, K, O, P, U... (A, B, C, D) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 6 | Chemie (NHE) | |||
| 5 | H, L, Q, W (A, B, C, D) | 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole | non-polymer | 308.4 | 4 | Chemie (6P0) | |||
| 6 | I, M, R, X (A, B, C, D) | POTASSIUM ION | non-polymer | 39.1 | 4 | Chemie (K) | |||
| 7 | AA, BA, Y, Z (C, D, A, B) | water | water | 18.0 | 617 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 2 - 221 (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 | 98252.5 | |
| Non-Polymers* | Number of molecules | 20 |
| Total formula weight | 2855.0 | |
| All* | Total formula weight | 101107.5 |
