Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Identifieur interne : 000880 ( Main/Exploration ); précédent : 000879; suivant : 000881Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Auteurs : Yan Wu [République populaire de Chine] ; Guangrong Qin [République populaire de Chine] ; Feng Gao [République populaire de Chine] ; Yue Liu [République populaire de Chine] ; Christopher J. Vavricka [République populaire de Chine] ; Jianxun Qi [République populaire de Chine] ; Hualiang Jiang [République populaire de Chine] ; Kunqian Yu [République populaire de Chine] ; George F. Gao [République populaire de Chine]Source :
- Scientific Reports [ 2045-2322 ] ; 2013.
Descripteurs français
- KwdFr :
- Conception de médicament, Conformation des protéines (), Oséltamivir (analogues et dérivés), Oséltamivir (pharmacologie), Sialidase (), Sialidase (antagonistes et inhibiteurs), Sialidase (génétique), Simulation de dynamique moléculaire, Simulation numérique, Sous-type H1N1 du virus de la grippe A (enzymologie), Sous-type H2N2 du virus de la grippe A (enzymologie), Sous-type H3N2 du virus de la grippe A (enzymologie), Séquence d'acides aminés.
- MESH :
- analogues et dérivés : Oséltamivir.
- antagonistes et inhibiteurs : Sialidase.
- enzymologie : Sous-type H1N1 du virus de la grippe A, Sous-type H2N2 du virus de la grippe A, Sous-type H3N2 du virus de la grippe A.
- génétique : Sialidase.
- pharmacologie : Oséltamivir.
- Conception de médicament, Conformation des protéines, Sialidase, Simulation de dynamique moléculaire, Simulation numérique, Séquence d'acides aminés.
English descriptors
- KwdEn :
- Amino Acid Sequence, Computer Simulation, Drug Design, Influenza A Virus, H1N1 Subtype (enzymology), Influenza A Virus, H2N2 Subtype (enzymology), Influenza A Virus, H3N2 Subtype (enzymology), Molecular Dynamics Simulation, Neuraminidase (antagonists & inhibitors), Neuraminidase (chemistry), Neuraminidase (genetics), Oseltamivir (analogs & derivatives), Oseltamivir (pharmacology), Protein Conformation (drug effects).
- MESH :
- chemical , analogs & derivatives : Oseltamivir.
- chemical , antagonists & inhibitors : Neuraminidase.
- chemical , chemistry : Neuraminidase.
- drug effects : Protein Conformation.
- enzymology : Influenza A Virus, H1N1 Subtype, Influenza A Virus, H2N2 Subtype, Influenza A Virus, H3N2 Subtype.
- chemical , genetics : Neuraminidase.
- chemical , pharmacology : Oseltamivir.
- Amino Acid Sequence, Computer Simulation, Drug Design, Molecular Dynamics Simulation.
Abstract
The recently discovered 150-cavity (formed by loop residues 147–152, N2 numbering) adjacent to the enzymatic active site of group 1 influenza A neuraminidase (NA) has introduced a novel target for the design of next-generation NA inhibitors. However, only group 1 NAs, with the exception of the 2009 pandemic H1N1 NA, possess a 150-cavity, and no 150-cavity has been observed in group 2 NAs. The role of the 150-cavity played in enzymatic activity and inhibitor binding is not well understood. Here, we demonstrate for the first time that oseltamivir carboxylate can induce opening of the rigid closed N2 150-loop and provide a novel mechanism for 150-loop movement using molecular dynamics simulations. Our results provide the structural and biophysical basis of the open form of 150-loop and illustrates that the inherent flexibility and the ligand induced flexibility of the 150-loop should be taken into consideration for future drug design.
Url:
DOI: 10.1038/srep01551
PubMed: 23531861
PubMed Central: 3609017
Affiliations:
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Le document en format XML
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Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Beichen West Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation><affiliation><nlm:aff id="a5">These authors contributed equally to this work.</nlm:aff></affiliation></author><author><name sortKey="Qin, Guangrong" sort="Qin, Guangrong" uniqKey="Qin G" first="Guangrong" last="Qin">Guangrong Qin</name><affiliation wicri:level="1"><nlm:aff id="a2"><institution>State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences</institution>, Shanghai, 201203, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Shanghai, 201203</wicri:regionArea><wicri:noRegion>201203</wicri:noRegion></affiliation><affiliation><nlm:aff id="a5">These authors contributed equally to this work.</nlm:aff></affiliation></author><author><name sortKey="Gao, Feng" sort="Gao, Feng" uniqKey="Gao F" first="Feng" last="Gao">Feng Gao</name><affiliation wicri:level="1"><nlm:aff id="a3"><institution>Laboratory of Noncoding RNA, Institute of Biophysics, Chinese Academy of Sciences</institution>, Datun Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Datun Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Liu, Yue" sort="Liu, Yue" uniqKey="Liu Y" first="Yue" last="Liu">Yue Liu</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Academy of Sciences</institution>, Beichen West Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Beichen West Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Vavricka, Christopher J" sort="Vavricka, Christopher J" uniqKey="Vavricka C" first="Christopher J." last="Vavricka">Christopher J. Vavricka</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Academy of Sciences</institution>, Beichen West Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Beichen West Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation><affiliation wicri:level="1"><nlm:aff id="a4"><institution>Research Network of Immunity and Health (RNIH), Beijing Institutes of Life Science, Chinese Academy of Sciences</institution>, Lincui East Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Lincui East Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Qi, Jianxun" sort="Qi, Jianxun" uniqKey="Qi J" first="Jianxun" last="Qi">Jianxun Qi</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Academy of Sciences</institution>, Beichen West Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Beichen West Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Jiang, Hualiang" sort="Jiang, Hualiang" uniqKey="Jiang H" first="Hualiang" last="Jiang">Hualiang Jiang</name><affiliation wicri:level="1"><nlm:aff id="a2"><institution>State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences</institution>, Shanghai, 201203, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Shanghai, 201203</wicri:regionArea><wicri:noRegion>201203</wicri:noRegion></affiliation></author><author><name sortKey="Yu, Kunqian" sort="Yu, Kunqian" uniqKey="Yu K" first="Kunqian" last="Yu">Kunqian Yu</name><affiliation wicri:level="1"><nlm:aff id="a2"><institution>State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences</institution>, Shanghai, 201203, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Shanghai, 201203</wicri:regionArea><wicri:noRegion>201203</wicri:noRegion></affiliation></author><author><name sortKey="Gao, George F" sort="Gao, George F" uniqKey="Gao G" first="George F." last="Gao">George F. Gao</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>CAS Key Laboratory of Pathogenic Microbiology and Immunology, Institute of Microbiology, Chinese Academy of Sciences</institution>, Beichen West Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Beichen West Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation><affiliation wicri:level="1"><nlm:aff id="a4"><institution>Research Network of Immunity and Health (RNIH), Beijing Institutes of Life Science, Chinese Academy of Sciences</institution>, Lincui East Road, Beijing 100101, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>, Lincui East Road, Beijing 100101</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author></analytic><series><title level="j">Scientific Reports</title><idno type="eISSN">2045-2322</idno><imprint><date when="2013">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Amino Acid Sequence</term><term>Computer Simulation</term><term>Drug Design</term><term>Influenza A Virus, H1N1 Subtype (enzymology)</term><term>Influenza A Virus, H2N2 Subtype (enzymology)</term><term>Influenza A Virus, H3N2 Subtype (enzymology)</term><term>Molecular Dynamics Simulation</term><term>Neuraminidase (antagonists & inhibitors)</term><term>Neuraminidase (chemistry)</term><term>Neuraminidase (genetics)</term><term>Oseltamivir (analogs & derivatives)</term><term>Oseltamivir (pharmacology)</term><term>Protein Conformation (drug effects)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Conception de médicament</term><term>Conformation des protéines ()</term><term>Oséltamivir (analogues et dérivés)</term><term>Oséltamivir (pharmacologie)</term><term>Sialidase ()</term><term>Sialidase (antagonistes et inhibiteurs)</term><term>Sialidase (génétique)</term><term>Simulation de dynamique moléculaire</term><term>Simulation numérique</term><term>Sous-type H1N1 du virus de la grippe A (enzymologie)</term><term>Sous-type H2N2 du virus de la grippe A (enzymologie)</term><term>Sous-type H3N2 du virus de la grippe A (enzymologie)</term><term>Séquence d'acides aminés</term></keywords><keywords scheme="MESH" type="chemical" qualifier="analogs & derivatives" xml:lang="en"><term>Oseltamivir</term></keywords><keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Neuraminidase</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Neuraminidase</term></keywords><keywords scheme="MESH" qualifier="analogues et dérivés" xml:lang="fr"><term>Oséltamivir</term></keywords><keywords scheme="MESH" qualifier="antagonistes et inhibiteurs" xml:lang="fr"><term>Sialidase</term></keywords><keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Protein Conformation</term></keywords><keywords scheme="MESH" qualifier="enzymologie" xml:lang="fr"><term>Sous-type H1N1 du virus de la grippe A</term><term>Sous-type H2N2 du virus de la grippe A</term><term>Sous-type H3N2 du virus de la grippe A</term></keywords><keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>Influenza A Virus, H1N1 Subtype</term><term>Influenza A Virus, H2N2 Subtype</term><term>Influenza A Virus, H3N2 Subtype</term></keywords><keywords scheme="MESH" type="chemical" qualifier="genetics" xml:lang="en"><term>Neuraminidase</term></keywords><keywords scheme="MESH" qualifier="génétique" xml:lang="fr"><term>Sialidase</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Oséltamivir</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Oseltamivir</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Amino Acid Sequence</term><term>Computer Simulation</term><term>Drug Design</term><term>Molecular Dynamics Simulation</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Conception de médicament</term><term>Conformation des protéines</term><term>Sialidase</term><term>Simulation de dynamique moléculaire</term><term>Simulation numérique</term><term>Séquence d'acides aminés</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The recently discovered 150-cavity (formed by loop residues 147–152, N2 numbering) adjacent to the enzymatic active site of group 1 influenza A neuraminidase (NA) has introduced a novel target for the design of next-generation NA inhibitors. However, only group 1 NAs, with the exception of the 2009 pandemic H1N1 NA, possess a 150-cavity, and no 150-cavity has been observed in group 2 NAs. The role of the 150-cavity played in enzymatic activity and inhibitor binding is not well understood. Here, we demonstrate for the first time that oseltamivir carboxylate can induce opening of the rigid closed N2 150-loop and provide a novel mechanism for 150-loop movement using molecular dynamics simulations. Our results provide the structural and biophysical basis of the open form of 150-loop and illustrates that the inherent flexibility and the ligand induced flexibility of the 150-loop should be taken into consideration for future drug design.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Cox, N J" uniqKey="Cox N">N. J. Cox</name></author><author><name sortKey="Subbarao, K" uniqKey="Subbarao K">K. 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Schulten</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>République populaire de Chine</li></country><settlement><li>Pékin</li></settlement></list><tree><country name="République populaire de Chine"><noRegion><name sortKey="Wu, Yan" sort="Wu, Yan" uniqKey="Wu Y" first="Yan" last="Wu">Yan Wu</name></noRegion><name sortKey="Gao, Feng" sort="Gao, Feng" uniqKey="Gao F" first="Feng" last="Gao">Feng Gao</name><name sortKey="Gao, George F" sort="Gao, George F" uniqKey="Gao G" first="George F." last="Gao">George F. Gao</name><name sortKey="Gao, George F" sort="Gao, George F" uniqKey="Gao G" first="George F." last="Gao">George F. Gao</name><name sortKey="Jiang, Hualiang" sort="Jiang, Hualiang" uniqKey="Jiang H" first="Hualiang" last="Jiang">Hualiang Jiang</name><name sortKey="Liu, Yue" sort="Liu, Yue" uniqKey="Liu Y" first="Yue" last="Liu">Yue Liu</name><name sortKey="Qi, Jianxun" sort="Qi, Jianxun" uniqKey="Qi J" first="Jianxun" last="Qi">Jianxun Qi</name><name sortKey="Qin, Guangrong" sort="Qin, Guangrong" uniqKey="Qin G" first="Guangrong" last="Qin">Guangrong Qin</name><name sortKey="Vavricka, Christopher J" sort="Vavricka, Christopher J" uniqKey="Vavricka C" first="Christopher J." last="Vavricka">Christopher J. Vavricka</name><name sortKey="Vavricka, Christopher J" sort="Vavricka, Christopher J" uniqKey="Vavricka C" first="Christopher J." last="Vavricka">Christopher J. Vavricka</name><name sortKey="Yu, Kunqian" sort="Yu, Kunqian" uniqKey="Yu K" first="Kunqian" last="Yu">Kunqian Yu</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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