5P9P
humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Catechol O-methyltransferase | polymer | 221 | 24694.3 | 1 | UniProt (P22734) Pfam (PF01596) | Rattus norvegicus (Rat) | Humanized rat COMT |
| 2 | B (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 3 | C (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 4 | D (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | E (A) | S-ADENOSYL-L-HOMOCYSTEINE | non-polymer | 384.4 | 1 | Chemie (SAH) | |||
| 6 | F (A) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 1 | Chemie (NHE) | |||
| 7 | G (A) | 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one | non-polymer | 350.3 | 1 | Chemie (7JG) | |||
| 8 | H (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 9 | I (A) | (4S,5S)-1,2-DITHIANE-4,5-DIOL | non-polymer | 152.2 | 1 | Chemie (D1D) | |||
| 10 | J (A) | water | water | 18.0 | 286 | Chemie (HOH) |
Sequence modifications
A: 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 | 1 |
| Total formula weight | 24694.3 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1328.2 | |
| All* | Total formula weight | 26022.5 |
