5P8W
Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine
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 (A, B, C) | Catechol O-methyltransferase | polymer | 221 | 24694.3 | 3 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Rat) | |
| 2 | D, I, N (A, B, C) | 2,3-DIHYDROXY-1,4-DITHIOBUTANE | non-polymer | 154.3 | 3 | Chemie (DTT) | |||
| 3 | E, J, O (A, B, C) | [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine | non-polymer | 208.3 | 3 | Chemie (O01) | |||
| 4 | F, K, P (A, B, C) | FORMIC ACID | non-polymer | 46.0 | 3 | Chemie (FMT) | |||
| 5 | G, H, L, M, Q (A, B, C) | SODIUM ION | non-polymer | 23.0 | 5 | Chemie (NA) | |||
| 6 | R, S, T (A, B, C) | water | water | 18.0 | 364 | Chemie (HOH) |
Sequence modifications
A, B, C: 1 - 221 (UniProt: P22734)
| PDB | External Database | Details |
|---|---|---|
| Ile 91 | Met 134 | engineered mutation |
| Cys 95 | Tyr 138 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 74083.0 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 1340.6 | |
| All* | Total formula weight | 75423.6 |
