About: Polyprotein cleavage mechanism of SARS CoV Mpro and chemical modification of the octapeptide

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About: Polyprotein cleavage mechanism of SARS CoV Mpro and chemical modification of the octapeptide Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Polyprotein cleavage mechanism of SARS CoV Mpro and chemical modification of the octapeptide
Creator	Chou, Kuo-Chen Wang, Shu-Qing Wei, Dong-Qing Du, Qi-Shi Guo, Hong Sirois, Suzanne Zhu, Yu
Source	Elsevier; Medline; PMC
abstract	Abstract The cleavage mechanism of severe acute respiratory syndrome (SARS) coronavirus main proteinase (Mpro or 3CLpro) for the octapeptide AVLQSGFR is studied using molecular mechanics (MM) and quantum mechanics (QM). The catalytic dyad His-41 and Cys-145 in the active pocket between domain I and II seem to polarize the π-electron density of the peptide bond between Gln and Ser in the octapeptide, leading to an increase of positive charge on C(CO) of Gln and negative charge on N(NH) of Ser. The possibility of enhancing the chemical bond between Gln and Ser based on the “distorted key” theory [Anal. Biochem. 233 (1996) 1] is examined. The scissile peptide bond between Gln and Ser is found to be solidified through “hybrid peptide bond” by changing the carbonyl group CO of Gln to CH2 or CF2. This leads to a break of the π-bond system for the peptide bond, making the octapeptide (AVLQSGFR) a “distorted key” and a potential starting system for the design of anti SARS drugs.
has issue date	2004-11-30(xsd:dateTime)
bibo:doi	10.1016/j.peptides.2004.06.018
bibo:pmid	15501516
has license	els-covid
sha1sum (hex)	d3a95f272935fd267310ab6f8fc247b62b531402
schema:url	https://doi.org/10.1016/j.peptides.2004.06.018
resource representing a document's title	Polyprotein cleavage mechanism of SARS CoV Mpro and chemical modification of the octapeptide
has PubMed Central identifier	PMC7115412
has PubMed identifier	15501516
schema:publication	Peptides
resource representing a document's body	covid:d3a95f272935fd267310ab6f8fc247b62b531402#body_text
is schema:about of	named entity 'Gln' named entity 'distorted' named entity 'bond' named entity 'octapeptide' named entity 'This' named entity 'mechanism' named entity 'CLEAVAGE' named entity 'MOLECULAR MECHANICS' named entity 'LEADS' named entity 'DRUGS' named entity 'FOUND' named entity 'PROTEINASE' named entity 'STARTING' named entity 'ELECTRON DENSITY' named entity 'BOND' named entity 'ACTIVE' named entity 'NEGATIVE CHARGE' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME' named entity 'BREAK' named entity 'THEORY' named entity 'SARS' named entity 'POSITIVE CHARGE' named entity 'BASED' named entity 'CORONAVIRUS' named entity 'ENHANCING' named entity 'POSSIBILITY OF' named entity 'KEY' named entity 'PEPTIDE BOND' named entity 'CLEAVAGE' named entity 'POLYPROTEIN' named entity 'MECHANISM' named entity 'CHEMICAL MODIFICATION' named entity 'MAIN' named entity 'EXAMINED' named entity 'USING' named entity 'DOMAIN' named entity 'PRO' named entity 'CATALYTIC' named entity 'SARS' named entity 'DYAD' named entity 'CARBONYL GROUP' named entity 'PRO' named entity 'LEADING' named entity 'DESIGN' named entity '145' named entity 'CHANGING' named entity 'POTENTIAL' named entity 'CHEMICAL BOND' named entity 'MECHANISM' named entity 'GLN' named entity '233' named entity 'CYS-' named entity 'QUANTUM MECHANICS' named entity 'SYSTEM' named entity 'HIS-41' named entity 'SOLIDIFIED' named entity 'SER' named entity 'INCREASE' named entity 'quantum mechanics' named entity 'Ser' named entity 'physiological' named entity 'ab initio quantum mechanics' named entity 'Gln' named entity 'peptide bond' named entity 'NH 2' named entity 'octapeptide' named entity 'SARS CoV' named entity 'chemical bond' named entity 'octapeptide' named entity 'Gln' named entity 'chemical bond' named entity 'changing' named entity 'severe acute respiratory syndrome (SARS)' named entity 'polarize' named entity 'leading'

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