3R6T
Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide
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) | |
| 2 | B (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 3 | C, D, E (A) | CHLORIDE ION | non-polymer | 35.5 | 3 | Chemie (CL) | |||
| 4 | F, G (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 5 | H (A) | 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide | non-polymer | 505.5 | 1 | Chemie (LU1) | |||
| 6 | I (A) | DITHIANE DIOL | non-polymer | 152.2 | 1 | Chemie (DTD) | |||
| 7 | J (A) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 1 | Chemie (NHE) | |||
| 8 | K (A) | water | water | 18.0 | 318 | Chemie (HOH) |
Sequence modifications
A: 44 - 264 (UniProt: P22734)
| PDB | External Database | Details |
|---|---|---|
| Ile 134 | Met 134 | engineered mutation |
| Cys 138 | 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 | 9 |
| Total formula weight | 1187.8 | |
| All* | Total formula weight | 25882.1 |
