5K5E
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Cholinesterase | polymer | 529 | 59657.4 | 2 | UniProt (P06276) Pfam (PF00135) In PDB | Homo sapiens (Human) | Acylcholine acylhydrolase,Butyrylcholine esterase,Choline esterase II,Pseudocholinesterase |
| 2 | C, D, E | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 3 | In PDB GlyTouCan (G42666HT) | |||
| 3 | A, B | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 10 | Chemie (NAG) | |||
| 4 | A, B | [(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate | non-polymer | 484.6 | 2 | Chemie (6QS) | |||
| 5 | A, B | 1,2-ETHANEDIOL | non-polymer | 62.1 | 3 | Chemie (EDO) | |||
| 6 | B | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 7 | water | water | 18.0 | 127 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 119314.8 | |
| Branched | Number of molecules | 3 |
| Total formula weight | 1273.2 | |
| Non-Polymers* | Number of molecules | 17 |
| Total formula weight | 3551.6 | |
| All* | Total formula weight | 124139.7 |
