SrasV1, Main, Exploration, bibRecord, 005A92

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

Identifieur interne : 005A92 ( Main/Exploration ); précédent : 005A91; suivant : 005A93

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

Auteurs : Qi-Shi Du [République populaire de Chine, Canada] ; Shu-Qing Wang [République populaire de Chine] ; YU ZHU [République populaire de Chine] ; Dong-Qing Wei [République populaire de Chine, Canada] ; HONG GUO [États-Unis] ; Suzanne Sirois [Canada] ; Kuo-Chen Chou [République populaire de Chine, États-Unis]

Source :

Peptides : (New York, NY. 1980) [ 0196-9781 ] ; 2004.

RBID : Pascal:05-0028901

Descripteurs français

KwdFr :
- Biologie moléculaire, Conception de médicament, Conformation des protéines, Cysteine endopeptidases (), Cysteine endopeptidases (métabolisme), Cystéine (), Glutamine (), Histidine (), Liaison hydrogène, Modèles moléculaires, Peptides (), Simulation numérique, Sites de fixation, Structure moléculaire, Structure tertiaire des protéines, Syndrome respiratoire aigu sévère (virologie), Séquence d'acides aminés, Sérine (), Théorie quantique, Virus du SRAS (), Virus du SRAS (isolement et purification), Virus du SRAS (métabolisme), Électricité statique.
MESH :
- isolement et purification : Virus du SRAS.
- métabolisme : Cysteine endopeptidases, Virus du SRAS.
- virologie : Syndrome respiratoire aigu sévère.
Pascal (Inist)
- Biologie moléculaire, Conception de médicament, Conformation des protéines, Cysteine endopeptidases, Cystéine, Glutamine, Histidine, Liaison hydrogène, Modification chimique, Modèles moléculaires, Peptidases, Octapeptide, Inhibiteur, Mécanique quantique, Peptides, Simulation numérique, Sites de fixation, Structure moléculaire, Structure tertiaire des protéines, Syndrome respiratoire aigu sévère, Coronavirus, Mécanisme, Séquence d'acides aminés, Sérine, Théorie quantique, Virus du SRAS, Électricité statique.

English descriptors

KwdEn :
- Amino Acid Sequence, Binding Sites, Chemical modification, Computer Simulation, Coronavirus, Cysteine (chemistry), Cysteine Endopeptidases (chemistry), Cysteine Endopeptidases (metabolism), Drug Design, Glutamine (chemistry), Histidine (chemistry), Hydrogen Bonding, Inhibitor, Mechanism, Models, Molecular, Molecular Biology, Molecular Structure, Octapeptide, Peptidases, Peptides (chemistry), Protein Conformation, Protein Structure, Tertiary, Quantum Theory, Quantum mechanics, SARS Virus (chemistry), SARS Virus (isolation & purification), SARS Virus (metabolism), Serine (chemistry), Severe Acute Respiratory Syndrome (virology), Severe acute respiratory syndrome, Static Electricity.
MESH :
- chemical , chemistry : Cysteine, Cysteine Endopeptidases, Glutamine, Histidine, Peptides, Serine.
- chemical , metabolism : Cysteine Endopeptidases.
- chemistry : SARS Virus.
- isolation & purification : SARS Virus.
- metabolism : SARS Virus.
- virology : Severe Acute Respiratory Syndrome.
- Amino Acid Sequence, Binding Sites, Computer Simulation, Drug Design, Hydrogen Bonding, Models, Molecular, Molecular Biology, Molecular Structure, Protein Conformation, Protein Structure, Tertiary, Quantum Theory, Static Electricity.

Abstract

The cleavage mechanism of severe acute respiratory syndrome (SARS) coronavirus main proteinase (M^pro or 3CL^pro) 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.

Affiliations:

Le document en format XML

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</inist:fA14>
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<affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Institut Technologique de Montreal, Suite 168, 5253 Boul. Decarie</s1>
<s2>Montreal, Que., H3W 3C3</s2>
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<country>Canada</country>
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</affiliation>
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<author><name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Ranjin Normal University and Tianjin Institute of Bioinformatics and Drug Discovery (TIBDD)</s1>
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</placeName>
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<s2>Shanghai 200030</s2>
<s3>CHN</s3>
<sZ>7 aut.</sZ>
</inist:fA14>
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<wicri:noRegion>Shanghai 200030</wicri:noRegion>
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<s3>USA</s3>
<sZ>7 aut.</sZ>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Amino Acid Sequence</term>
<term>Binding Sites</term>
<term>Chemical modification</term>
<term>Computer Simulation</term>
<term>Coronavirus</term>
<term>Cysteine (chemistry)</term>
<term>Cysteine Endopeptidases (chemistry)</term>
<term>Cysteine Endopeptidases (metabolism)</term>
<term>Drug Design</term>
<term>Glutamine (chemistry)</term>
<term>Histidine (chemistry)</term>
<term>Hydrogen Bonding</term>
<term>Inhibitor</term>
<term>Mechanism</term>
<term>Models, Molecular</term>
<term>Molecular Biology</term>
<term>Molecular Structure</term>
<term>Octapeptide</term>
<term>Peptidases</term>
<term>Peptides (chemistry)</term>
<term>Protein Conformation</term>
<term>Protein Structure, Tertiary</term>
<term>Quantum Theory</term>
<term>Quantum mechanics</term>
<term>SARS Virus (chemistry)</term>
<term>SARS Virus (isolation & purification)</term>
<term>SARS Virus (metabolism)</term>
<term>Serine (chemistry)</term>
<term>Severe Acute Respiratory Syndrome (virology)</term>
<term>Severe acute respiratory syndrome</term>
<term>Static Electricity</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Biologie moléculaire</term>
<term>Conception de médicament</term>
<term>Conformation des protéines</term>
<term>Cysteine endopeptidases ()</term>
<term>Cysteine endopeptidases (métabolisme)</term>
<term>Cystéine ()</term>
<term>Glutamine ()</term>
<term>Histidine ()</term>
<term>Liaison hydrogène</term>
<term>Modèles moléculaires</term>
<term>Peptides ()</term>
<term>Simulation numérique</term>
<term>Sites de fixation</term>
<term>Structure moléculaire</term>
<term>Structure tertiaire des protéines</term>
<term>Syndrome respiratoire aigu sévère (virologie)</term>
<term>Séquence d'acides aminés</term>
<term>Sérine ()</term>
<term>Théorie quantique</term>
<term>Virus du SRAS ()</term>
<term>Virus du SRAS (isolement et purification)</term>
<term>Virus du SRAS (métabolisme)</term>
<term>Électricité statique</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Cysteine</term>
<term>Cysteine Endopeptidases</term>
<term>Glutamine</term>
<term>Histidine</term>
<term>Peptides</term>
<term>Serine</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Cysteine Endopeptidases</term>
</keywords>
<keywords scheme="MESH" qualifier="chemistry" xml:lang="en"><term>SARS Virus</term>
</keywords>
<keywords scheme="MESH" qualifier="isolation & purification" xml:lang="en"><term>SARS Virus</term>
</keywords>
<keywords scheme="MESH" qualifier="isolement et purification" xml:lang="fr"><term>Virus du SRAS</term>
</keywords>
<keywords scheme="MESH" qualifier="metabolism" xml:lang="en"><term>SARS Virus</term>
</keywords>
<keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Cysteine endopeptidases</term>
<term>Virus du SRAS</term>
</keywords>
<keywords scheme="MESH" qualifier="virologie" xml:lang="fr"><term>Syndrome respiratoire aigu sévère</term>
</keywords>
<keywords scheme="MESH" qualifier="virology" xml:lang="en"><term>Severe Acute Respiratory Syndrome</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Amino Acid Sequence</term>
<term>Binding Sites</term>
<term>Computer Simulation</term>
<term>Drug Design</term>
<term>Hydrogen Bonding</term>
<term>Models, Molecular</term>
<term>Molecular Biology</term>
<term>Molecular Structure</term>
<term>Protein Conformation</term>
<term>Protein Structure, Tertiary</term>
<term>Quantum Theory</term>
<term>Static Electricity</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Biologie moléculaire</term>
<term>Conception de médicament</term>
<term>Conformation des protéines</term>
<term>Cysteine endopeptidases</term>
<term>Cystéine</term>
<term>Glutamine</term>
<term>Histidine</term>
<term>Liaison hydrogène</term>
<term>Modification chimique</term>
<term>Modèles moléculaires</term>
<term>Peptidases</term>
<term>Octapeptide</term>
<term>Inhibiteur</term>
<term>Mécanique quantique</term>
<term>Peptides</term>
<term>Simulation numérique</term>
<term>Sites de fixation</term>
<term>Structure moléculaire</term>
<term>Structure tertiaire des protéines</term>
<term>Syndrome respiratoire aigu sévère</term>
<term>Coronavirus</term>
<term>Mécanisme</term>
<term>Séquence d'acides aminés</term>
<term>Sérine</term>
<term>Théorie quantique</term>
<term>Virus du SRAS</term>
<term>Électricité statique</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">The cleavage mechanism of severe acute respiratory syndrome (SARS) coronavirus main proteinase (M<sup>pro</sup>
 or 3CL<sup>pro</sup>
) 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 CH<sub>2</sub>
 or CF<sub>2</sub>
. 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.</div>
</front>
</TEI>
<affiliations><list><country><li>Canada</li>
<li>République populaire de Chine</li>
<li>États-Unis</li>
</country>
<region><li>Californie</li>
<li>Québec</li>
<li>Tennessee</li>
</region>
<settlement><li>Montréal</li>
<li>Tianjin</li>
</settlement>
</list>
<tree><country name="République populaire de Chine"><noRegion><name sortKey="Du, Qi Shi" sort="Du, Qi Shi" uniqKey="Du Q" first="Qi-Shi" last="Du">Qi-Shi Du</name>
</noRegion>
<name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
<name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
<name sortKey="Wang, Shu Qing" sort="Wang, Shu Qing" uniqKey="Wang S" first="Shu-Qing" last="Wang">Shu-Qing Wang</name>
<name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
<name sortKey="Yu Zhu" sort="Yu Zhu" uniqKey="Yu Zhu" last="Yu Zhu">YU ZHU</name>
</country>
<country name="Canada"><noRegion><name sortKey="Du, Qi Shi" sort="Du, Qi Shi" uniqKey="Du Q" first="Qi-Shi" last="Du">Qi-Shi Du</name>
</noRegion>
<name sortKey="Sirois, Suzanne" sort="Sirois, Suzanne" uniqKey="Sirois S" first="Suzanne" last="Sirois">Suzanne Sirois</name>
<name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
<name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
</country>
<country name="États-Unis"><region name="Tennessee"><name sortKey="Hong Guo" sort="Hong Guo" uniqKey="Hong Guo" last="Hong Guo">HONG GUO</name>
</region>
<name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
</country>
</tree>
</affiliations>
</record>

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

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

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