2XQJ
X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(R)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | CHOLINESTERASE | polymer | 527 | 59469.3 | 1 | UniProt (P06276) Pfam (PF00135) In PDB | HOMO SAPIENS (HUMAN) | ACYLCHOLINE ACYLHYDROLASE, CHOLINE ESTERASE II, BUTYRYLCHOLINE ESTERASE, PSEUDOCHOLINESTERASE |
| 2 | B, C | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 570.5 | 2 | In PDB GlyTouCan (G28454KX) | |||
| 3 | A | GLYCINE | non-polymer | 75.1 | 1 | Chemie (GLY) | |||
| 4 | A | O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP | non-polymer | 124.1 | 1 | Chemie (VX) | |||
| 5 | A | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 6 | A | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 7 | A | POTASSIUM ION | non-polymer | 39.1 | 1 | Chemie (K) | |||
| 8 | A | CALCIUM ION | non-polymer | 40.1 | 2 | Chemie (CA) | |||
| 9 | A | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 10 | A | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 4 | Chemie (NAG) | |||
| 11 | A | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 12 | water | water | 18.0 | 346 | Chemie (HOH) |
Sequence modifications
A: 3 - 529 (UniProt: P06276)
| PDB | External Database | Details |
|---|---|---|
| Gln 17 | Asn 45 | engineered mutation |
| Gln 455 | Asn 483 | engineered mutation |
| Gln 481 | Asn 509 | engineered mutation |
| Gln 486 | Asn 514 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 59469.3 | |
| Branched | Number of molecules | 2 |
| Total formula weight | 1141.1 | |
| Non-Polymers* | Number of molecules | 16 |
| Total formula weight | 1536.5 | |
| All* | Total formula weight | 62146.9 |
