5P9O
humanized rat COMT in complex with 7-fluoro-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) | 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one | non-polymer | 368.3 | 1 | Chemie (7JF) PubChem (135567264) | |||
| 3 | C (A) | S-ADENOSYL-L-HOMOCYSTEINE | non-polymer | 384.4 | 1 | Chemie (SAH) PubChem (16760024) PubChem (193) PubChem (25210495) PubChem (13792) PubChem (177678424) PubChem (44361184) PubChem (21125603) PubChem (46936206) PubChem (50989525) PubChem (25203782) PubChem (51380914) PubChem (52224398) PubChem (189149) PubChem (57544532) PubChem (439155) PubChem (59046843) PubChem (59170628) PubChem (59576228) PubChem (66805708) PubChem (70689219) PubChem (70702054) PubChem (70832431) PubChem (52224400) PubChem (5284331) PubChem (6419189) PubChem (118374891) PubChem (118560068) PubChem (71170554) PubChem (13231890) PubChem (164157219) PubChem (126969526) PubChem (129105892) PubChem (143518505) PubChem (154578335) PubChem (163054214) PubChem (163335525) | |||
| 4 | D (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) PubChem (312) | |||
| 5 | E (A) | DITHIANE DIOL | non-polymer | 152.2 | 1 | Chemie (DTD) PubChem (27682) PubChem (405202) PubChem (439407) PubChem (445528) PubChem (118491161) PubChem (13244897) | |||
| 6 | F, G (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 7 | H, I (A) | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | non-polymer | 207.3 | 2 | Chemie (NHE) PubChem (66898) | |||
| 8 | J (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) PubChem (888) | |||
| 9 | K (A) | water | water | 18.0 | 247 | 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 | 9 |
| Total formula weight | 1571.4 | |
| All* | Total formula weight | 26265.8 |
