2XQK
X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(S)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | CHOLINESTERASE | polymer | 527 | 59469.3 | 1 | UniProt (P06276) Pfam (PF00135) | HOMO SAPIENS (HUMAN) | ACYLCHOLINE ACYLHYDROLASE, CHOLINE ESTERASE II, BUTYRYLCHOLINE ESTERASE, PSEUDOCHOLINESTERASE |
| 2 | B (B) | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 1 | In PDB GlyTouCan (G42666HT) | |||
| 3 | C (A) | GLYCINE | non-polymer | 75.1 | 1 | Chemie (GLY) | |||
| 4 | D (A) | O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP | non-polymer | 124.1 | 1 | Chemie (VX) | |||
| 5 | E, F (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 6 | G (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 7 | H (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 8 | I, J (A) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 9 | K (A) | POTASSIUM ION | non-polymer | 39.1 | 1 | Chemie (K) | |||
| 10 | L, S (A) | alpha-L-fucopyranose | non-polymer | 164.2 | 2 | Chemie (FUC) | |||
| 11 | M, N, O, P, Q... (A) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 6 | Chemie (NAG) | |||
| 12 | AA, BA, CA, DA, EA... (A) | UNKNOWN ATOM OR ION | non-polymer | 25 | Chemie (UNX) | ||||
| 13 | SA (A) | water | water | 18.0 | 323 | 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 | 1 |
| Total formula weight | 424.4 | |
| Non-Polymers* | Number of molecules | 42 |
| Total formula weight | 2219.9 | |
| All* | Total formula weight | 62113.6 |
