5LR6
Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
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 | 221 | 24694.3 | 4 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Rat) | |
| 2 | E, H, L, N (A, B, C, D) | [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone | non-polymer | 367.5 | 4 | Chemie (731) | |||
| 3 | F, I, K, O (A, B, C, D) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 4 | Chemie (NHE) | |||
| 4 | G, J, M, P (A, B, C, D) | CHLORIDE ION | non-polymer | 35.5 | 4 | Chemie (CL) | |||
| 5 | Q, R, S, T (A, B, C, D) | water | water | 18.0 | 243 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 1 - 221 (UniProt: P22734)
| PDB | External Database | Details |
|---|---|---|
| Ile 91 | Met 134 | conflict |
| Cys 95 | Tyr 138 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 98777.3 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 2440.8 | |
| All* | Total formula weight | 101218.2 |
