5K0B
Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-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, B, C, D, E... (A, B, C, D, E...) | Catechol O-methyltransferase | polymer | 218 | 24318.8 | 8 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Norway Rat) | |
| 2 | EA, I, KA, O, RA... (D, A, E, B, F...) | 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole | non-polymer | 283.4 | 8 | Chemie (6PS) | |||
| 3 | AA, BA, BB, CB, IA... (C, H, D, A, B...) | PHOSPHATE ION | non-polymer | 95.0 | 17 | Chemie (PO4) | |||
| 4 | CA, DB, JA, M, N... (C, H, D, A, E...) | POTASSIUM ION | non-polymer | 39.1 | 8 | Chemie (K) | |||
| 5 | AB, DA, NA, OA, U (H, C, E, B) | CHLORIDE ION | non-polymer | 35.5 | 5 | Chemie (CL) | |||
| 6 | FA, LA, MA, SA, X... (D, E, F, C, H) | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID | non-polymer | 221.3 | 7 | Chemie (CXS) | |||
| 7 | GA, HA, Z (D, C) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 3 | Chemie (EDO) | |||
| 8 | EB, FB, GB, HB, IB... (A, B, C, D, E...) | water | water | 18.0 | 689 | Chemie (HOH) |
Sequence modifications
A, B, C, D, E, F, G, H: 2 - 218 (UniProt: P22734)
| PDB | External Database | Details |
|---|---|---|
| Ile 91 | Met 91 | engineered mutation |
| Cys 95 | Tyr 95 | engineered mutation |
| Glu 156 | Lys 156 | engineered mutation |
| Ser 219 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 8 |
| Total formula weight | 194550.4 | |
| Non-Polymers* | Number of molecules | 48 |
| Total formula weight | 6107.1 | |
| All* | Total formula weight | 200657.5 |
