タイトル | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. |
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ジャーナル・号・ページ | Science, Vol. 372, Page 642-646, Year 2021 |
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掲載日 | 2020年4月14日 (構造データの登録日) |
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著者 | Gunther, S. / Reinke, P.Y.A. / Fernandez-Garcia, Y. / Lieske, J. / Lane, T.J. / Ginn, H.M. / Koua, F.H.M. / Ehrt, C. / Ewert, W. / Oberthuer, D. ...Gunther, S. / Reinke, P.Y.A. / Fernandez-Garcia, Y. / Lieske, J. / Lane, T.J. / Ginn, H.M. / Koua, F.H.M. / Ehrt, C. / Ewert, W. / Oberthuer, D. / Yefanov, O. / Meier, S. / Lorenzen, K. / Krichel, B. / Kopicki, J.D. / Gelisio, L. / Brehm, W. / Dunkel, I. / Seychell, B. / Gieseler, H. / Norton-Baker, B. / Escudero-Perez, B. / Domaracky, M. / Saouane, S. / Tolstikova, A. / White, T.A. / Hanle, A. / Groessler, M. / Fleckenstein, H. / Trost, F. / Galchenkova, M. / Gevorkov, Y. / Li, C. / Awel, S. / Peck, A. / Barthelmess, M. / Schlunzen, F. / Lourdu Xavier, P. / Werner, N. / Andaleeb, H. / Ullah, N. / Falke, S. / Srinivasan, V. / Franca, B.A. / Schwinzer, M. / Brognaro, H. / Rogers, C. / Melo, D. / Zaitseva-Doyle, J.J. / Knoska, J. / Pena-Murillo, G.E. / Mashhour, A.R. / Hennicke, V. / Fischer, P. / Hakanpaa, J. / Meyer, J. / Gribbon, P. / Ellinger, B. / Kuzikov, M. / Wolf, M. / Beccari, A.R. / Bourenkov, G. / von Stetten, D. / Pompidor, G. / Bento, I. / Panneerselvam, S. / Karpics, I. / Schneider, T.R. / Garcia-Alai, M.M. / Niebling, S. / Gunther, C. / Schmidt, C. / Schubert, R. / Han, H. / Boger, J. / Monteiro, D.C.F. / Zhang, L. / Sun, X. / Pletzer-Zelgert, J. / Wollenhaupt, J. / Feiler, C.G. / Weiss, M.S. / Schulz, E.C. / Mehrabi, P. / Karnicar, K. / Usenik, A. / Loboda, J. / Tidow, H. / Chari, A. / Hilgenfeld, R. / Uetrecht, C. / Cox, R. / Zaliani, A. / Beck, T. / Rarey, M. / Turk, D. / Hinrichs, W. / Chapman, H.N. / Pearson, A.R. / Betzel, C. / Meents, A. |
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リンク | Science / PubMed:33811162 |
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手法 | X線回折 |
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解像度 | 1.34 - 2.59 Å |
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構造データ | PDB-6ynq: Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-6yvf: Structure of SARS-CoV-2 Main Protease bound to AZD6482. 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-7a1u: Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. 手法: X-RAY DIFFRACTION / 解像度: 1.67 Å PDB-7abu: Structure of SARS-CoV-2 Main Protease bound to RS102895 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-7adw: Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-7af0: Structure of SARS-CoV-2 Main Protease bound to Ipidacrine. 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7aga: Structure of SARS-CoV-2 Main Protease bound to AT7519 手法: X-RAY DIFFRACTION / 解像度: 1.68 Å PDB-7aha: Structure of SARS-CoV-2 Main Protease bound to Maleate. 手法: X-RAY DIFFRACTION / 解像度: 1.68 Å PDB-7ak4: Structure of SARS-CoV-2 Main Protease bound to Tretazicar. 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-7aku: Structure of SARS-CoV-2 Main Protease bound to Calpeptin. 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-7amj: Structure of SARS-CoV-2 Main Protease bound to PD 168568. 手法: X-RAY DIFFRACTION / 解像度: 1.59 Å PDB-7ans: Structure of SARS-CoV-2 Main Protease bound to Adrafinil. 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7aol: Structure of SARS-CoV-2 Main Protease bound to Climbazole 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å PDB-7ap6: Structure of SARS-CoV-2 Main Protease bound to MUT056399. 手法: X-RAY DIFFRACTION / 解像度: 1.78 Å PDB-7aph: Structure of SARS-CoV-2 Main Protease bound to Tofogliflozin. 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7aqe: Structure of SARS-CoV-2 Main Protease bound to UNC-2327 手法: X-RAY DIFFRACTION / 解像度: 1.39 Å PDB-7aqi: Structure of SARS-CoV-2 Main Protease bound to Ifenprodil 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7aqj: Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. 手法: X-RAY DIFFRACTION / 解像度: 2.59 Å PDB-7ar5: Structure of apo SARS-CoV-2 Main Protease with small beta angle, space group C2. 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7ar6: Structure of apo SARS-CoV-2 Main Protease with large beta angle, space group C2. 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7arf: Structure of SARS-CoV-2 Main Protease bound to thioglucose. 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7avd: Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7awr: Structure of SARS-CoV-2 Main Protease bound to Tegafur 手法: X-RAY DIFFRACTION / 解像度: 1.34 Å PDB-7aws: Structure of SARS-CoV-2 Main Protease bound to TH-302. 手法: X-RAY DIFFRACTION / 解像度: 1.81 Å PDB-7awu: Structure of SARS-CoV-2 Main Protease bound to LSN2463359. 手法: X-RAY DIFFRACTION / 解像度: 2.07 Å PDB-7aww: Structure of SARS-CoV-2 Main Protease bound to Clonidine 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7ax6: Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-7axm: Structure of SARS-CoV-2 Main Protease bound to Pelitinib 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7axo: Structure of SARS-CoV-2 Main Protease bound to AR-42. 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7ay7: Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-7b83: Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7nev: Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å |
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化合物 | ChemComp-A82: 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
ChemComp-R6Q: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one / RS-102895
ChemComp-R9W: 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine / イピダクリン / 阻害剤*YM
ChemComp-LZE: 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide / AT-7519
ChemComp-RNW: 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide
ChemComp-RQH: (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one / 抗真菌剤*YM
ChemComp-RQN: 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide
ChemComp-RV5: N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327
ChemComp-S7H: 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
ChemComp-RVW: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol
ChemComp-S1W: 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
ChemComp-S8E: 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
ChemComp-CLU: 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE / クロニジン / 薬剤, アゴニスト*YM
ChemComp-S8H: (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
ChemComp-S8T: 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
ChemComp-PK8: 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
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由来 | - severe acute respiratory syndrome coronavirus 2 (ウイルス)
- synthetic construct (人工物)
- streptomyces roseus (バクテリア)
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キーワード | PEPTIDE BINDING PROTEIN / SARS-CoV-2 / mPro / COVID-19 / COVID-!9 / HYDROLASE / virus protease / inhibitor / complex / screen / Main protease / anti-viral / Covid-19 pandemic |
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