Title X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Journal, issue, pages Science , Vol. 372, Page 642-646, Year 2021Publish date Apr 14, 2020 (structure data deposition date) AuthorsGunther, 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. External links Science / PubMed:33811162Methods X-ray diffraction Resolution 1.34 - 2.59 Å Structure data PDB-6ynq : Structure viewer Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. Method : X-RAY DIFFRACTION / Resolution : 1.8 Å
PDB-6yvf : Structure viewer Structure of SARS-CoV-2 Main Protease bound to AZD6482. Method : X-RAY DIFFRACTION / Resolution : 1.6 Å
PDB-7a1u : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. Method : X-RAY DIFFRACTION / Resolution : 1.67 Å
PDB-7abu : Structure viewer Structure of SARS-CoV-2 Main Protease bound to RS102895 Method : X-RAY DIFFRACTION / Resolution : 1.6 Å
PDB-7adw : Structure viewer Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. Method : X-RAY DIFFRACTION / Resolution : 1.63 Å
PDB-7af0 : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Ipidacrine. Method : X-RAY DIFFRACTION / Resolution : 1.7 Å
PDB-7aga : Structure viewer Structure of SARS-CoV-2 Main Protease bound to AT7519 Method : X-RAY DIFFRACTION / Resolution : 1.68 Å
PDB-7aha : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Maleate. Method : X-RAY DIFFRACTION / Resolution : 1.68 Å
PDB-7ak4 : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Tretazicar. Method : X-RAY DIFFRACTION / Resolution : 1.63 Å
PDB-7aku : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Calpeptin. Method : X-RAY DIFFRACTION / Resolution : 2.5 Å
PDB-7amj : Structure viewer Structure of SARS-CoV-2 Main Protease bound to PD 168568. Method : X-RAY DIFFRACTION / Resolution : 1.59 Å
PDB-7ans : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Adrafinil. Method : X-RAY DIFFRACTION / Resolution : 1.7 Å
PDB-7aol : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Climbazole Method : X-RAY DIFFRACTION / Resolution : 1.47 Å
PDB-7ap6 : Structure viewer Structure of SARS-CoV-2 Main Protease bound to MUT056399. Method : X-RAY DIFFRACTION / Resolution : 1.78 Å
PDB-7aph : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Tofogliflozin. Method : X-RAY DIFFRACTION / Resolution : 1.65 Å
PDB-7aqe : Structure viewer Structure of SARS-CoV-2 Main Protease bound to UNC-2327 Method : X-RAY DIFFRACTION / Resolution : 1.39 Å
PDB-7aqi : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Ifenprodil Method : X-RAY DIFFRACTION / Resolution : 1.7 Å
PDB-7aqj : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. Method : X-RAY DIFFRACTION / Resolution : 2.59 Å
PDB-7ar5 : Structure viewer Structure of apo SARS-CoV-2 Main Protease with small beta angle, space group C2.Method : X-RAY DIFFRACTION / Resolution : 1.4 Å
PDB-7ar6 : Structure viewer Structure of apo SARS-CoV-2 Main Protease with large beta angle, space group C2.Method : X-RAY DIFFRACTION / Resolution : 1.4 Å
PDB-7arf : Structure viewer Structure of SARS-CoV-2 Main Protease bound to thioglucose. Method : X-RAY DIFFRACTION / Resolution : 2 Å
PDB-7avd : Structure viewer Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand Method : X-RAY DIFFRACTION / Resolution : 1.8 Å
PDB-7awr : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Tegafur Method : X-RAY DIFFRACTION / Resolution : 1.34 Å
PDB-7aws : Structure viewer Structure of SARS-CoV-2 Main Protease bound to TH-302. Method : X-RAY DIFFRACTION / Resolution : 1.81 Å
PDB-7awu : Structure viewer Structure of SARS-CoV-2 Main Protease bound to LSN2463359. Method : X-RAY DIFFRACTION / Resolution : 2.07 Å
PDB-7aww : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Clonidine Method : X-RAY DIFFRACTION / Resolution : 1.65 Å
PDB-7ax6 : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester Method : X-RAY DIFFRACTION / Resolution : 1.95 Å
PDB-7axm : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Pelitinib Method : X-RAY DIFFRACTION / Resolution : 1.4 Å
PDB-7axo : Structure viewer Structure of SARS-CoV-2 Main Protease bound to AR-42. Method : X-RAY DIFFRACTION / Resolution : 1.65 Å
PDB-7ay7 : Structure viewer Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin Method : X-RAY DIFFRACTION / Resolution : 1.55 Å
PDB-7b83 : Structure viewer Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc Method : X-RAY DIFFRACTION / Resolution : 1.8 Å
PDB-7nev : Structure viewer Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin Method : X-RAY DIFFRACTION / Resolution : 1.7 Å
Chemicals ChemComp-P6N : Structure viewer (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one
ChemComp-DMS : Structure viewer DIMETHYL SULFOXIDE / DMSO, precipitant*YM
ChemComp-A82 : Structure viewer 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
ChemComp-FUA : Structure viewer FUSIDIC ACID / antibiotic, Antimicrobial*YM
ChemComp-R6Q : Structure viewer 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one
ChemComp-R7Q : Structure viewer 2-methyl-1-(4-methylphenyl)propan-1-one
ChemComp-R9W : Structure viewer 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine / inhibitor*YM
ChemComp-LZE : Structure viewer 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
ChemComp-CB1 : Structure viewer 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE
ChemComp-RMZ : Structure viewer (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
ChemComp-RNW : Structure viewer 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide
ChemComp-RQH : Structure viewer (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one / antifungal*YM
ChemComp-RQN : Structure viewer 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide
ChemComp-RV5 : Structure viewer N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327
ChemComp-QEL : Structure viewer 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
ChemComp-S7H : Structure viewer 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
ChemComp-RVW : Structure viewer (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol
ChemComp-S1W : Structure viewer 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
ChemComp-S8E : Structure viewer 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
ChemComp-S8B : Structure viewer ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
ChemComp-CLU : Structure viewer 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE / medication, agonist*YM
ChemComp-S8H : Structure viewer (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
ChemComp-93J : Structure viewer (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
ChemComp-S8T : Structure viewer 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
ChemComp-PK8 : Structure viewer 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
Source severe acute respiratory syndrome coronavirus 2synthetic construct (others) streptomyces roseus (bacteria) Keywords PEPTIDE BINDING PROTEIN / SARS-CoV-2 / mPro / COVID-19 / COVID-!9 / HYDROLASE / virus protease / inhibitor / complex / screen / Main protease / anti-viral / Covid-19 pandemic