Pub. Date : 2015 Dec 5
PMID : 26494532
3 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | The SMD simulations showed that the active pyridinium ring of K048 is directed towards the phosphorus atom conjugated to the active serine (SUN203) of tabun-mAChE(wild-type). | pyridine | acetylcholinesterase | Mus musculus |
| 2 | However, in the case of tabun-mutant mAChE(Y337A).K048 conjugate, the replacement of aromatic Tyr337 with the aliphatic alanine unit in the choline binding site, however, loses one of the pi-pi interaction between the active pyridinium ring of K048 and the Tyr337. | pyridine | acetylcholinesterase | Mus musculus |
| 3 | Furthermore, the unbinding of the K048 with SMD studies showed that the active pyridinium ring of the drug undergoes a complete turn along the gorge axis and is directed away from the phosphorus atom conjugated to the active serine of the tabun-mutant mAChE(Y337A). | pyridine | acetylcholinesterase | Mus musculus |