5P9N
humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A
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, D (A) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 4 | E (A) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 1 | Chemie (NHE) | |||
| 5 | F (A) | (4S,5S)-1,2-DITHIANE-4,5-DIOL | non-polymer | 152.2 | 1 | Chemie (D1D) | |||
| 6 | G (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 7 | H (A) | 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide | non-polymer | 497.5 | 1 | Chemie (7JE) | |||
| 8 | I (A) | 5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide | non-polymer | 497.5 | 1 | Chemie (8JE) | |||
| 9 | J (A) | water | water | 18.0 | 226 | 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 | 1545.8 | |
| All* | Total formula weight | 26240.2 |
