3I8S
 
 | |
7ABU
 | | Structure of SARS-CoV-2 Main Protease bound to RS102895 | | 分子名称: | 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-09-08 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
7ADW
 | | Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. | | 分子名称: | 2-methyl-1-(4-methylphenyl)propan-1-one, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-09-16 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
2YNA
 | |
2YOL
 | | West Nile Virus NS2B-NS3 protease in complex with 3,4- dichlorophenylacetyl-Lys-Lys-GCMA | | 分子名称: | (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide, CHLORIDE ION, NICKEL (II) ION, ... | | 著者 | Hammamy, M.Z, Haase, C, Hammami, M, Hilgenfeld, R, Steinmetzer, T. | | 登録日 | 2012-10-25 | | 公開日 | 2013-03-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Development and Characterization of New Peptidomimetic Inhibitors of the West Nile Virus Ns2B-Ns3 Protease.
Chemmedchem, 8, 2013
|
|
7A1U
 | | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-08-14 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
2YNB
 | |
1IZI
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | 分子名称: | CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | 著者 | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | 登録日 | 2002-10-02 | | 公開日 | 2002-12-23 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
|
|
2CIJ
 | | membrane-bound glutamate carboxypeptidase II (GCPII) with bound methionine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Barinka, C, Plechanovova, A, Rulisek, L, Mlcochova, P, Majer, P, Slusher, B.S, Hilgenfeld, R, Mesters, J.R, Konvalinka, J. | | 登録日 | 2006-03-21 | | 公開日 | 2007-03-27 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Glutamate Carboxypeptidase II
Handbook of Metalloproteins, 4, 2011
|
|
1IZH
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | 分子名称: | proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | 著者 | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | 登録日 | 2002-10-02 | | 公開日 | 2002-12-23 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
|
|
6Y2F
 | | Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | | 登録日 | 2020-02-15 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 368, 2020
|
|
6Y7M
 | | Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | Zhang, L, Lin, D, Hilgenfeld, R. | | 登録日 | 2020-03-01 | | 公開日 | 2020-03-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 368, 2020
|
|
6Y2E
 | |
6Z2E
 | | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone | | 分子名称: | (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Zhang, L, Hilgenfeld, R. | | 登録日 | 2020-05-15 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone
To Be Published
|
|
2GHU
 | | Crystal structure of falcipain-2 from Plasmodium falciparum | | 分子名称: | falcipain 2 | | 著者 | Hogg, T, Nagarajan, K, Schmidt, C.L, Hilgenfeld, R. | | 登録日 | 2006-03-27 | | 公開日 | 2006-06-06 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Structural and Functional Characterization of Falcipain-2, a Hemoglobinase from the Malarial Parasite Plasmodium falciparum.
J.Biol.Chem., 281, 2006
|
|
3EKE
 | |
3EJG
 | |
1UJ1
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) | | 分子名称: | 3C-like proteinase | | 著者 | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | 登録日 | 2003-07-25 | | 公開日 | 2003-11-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1UK2
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH8.0 | | 分子名称: | 3C-LIKE PROTEINASE | | 著者 | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | 登録日 | 2003-08-14 | | 公開日 | 2003-11-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1UK3
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH7.6 | | 分子名称: | 3C-like proteinase | | 著者 | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | 登録日 | 2003-08-14 | | 公開日 | 2003-11-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1UK4
 | | Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor | | 分子名称: | 3C-like proteinase nsp5, 5-mer peptide of inhibitor | | 著者 | Yang, H, Yang, M, Liu, Y, Bartlam, M, Ding, Y, Lou, Z, Sun, L, Zhou, Z, Ye, S, Anand, K, Pang, H, Gao, G.F, Hilgenfeld, R, Rao, Z. | | 登録日 | 2003-08-14 | | 公開日 | 2003-11-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor
Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1VJ7
 | | Crystal structure of the bifunctional catalytic fragment of RelSeq, the RelA/SpoT homolog from Streptococcus equisimilis. | | 分子名称: | Bifunctional RELA/SPOT, GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Hogg, T, Mechold, U, Malke, H, Cashel, M, Hilgenfeld, R. | | 登録日 | 2004-02-03 | | 公開日 | 2004-05-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Conformational antagonism between opposing active sites in a bifunctional RelA/SpoT homolog modulates (p)ppGpp metabolism during the stringent response.
Cell(Cambridge,Mass.), 117, 2004
|
|
2C0Y
 | | THE CRYSTAL STRUCTURE OF A CYS25ALA MUTANT OF HUMAN PROCATHEPSIN S | | 分子名称: | PROCATHEPSIN S | | 著者 | Kaulmann, G, Palm, G.J, Schilling, K, Hilgenfeld, R, Wiederanders, B. | | 登録日 | 2005-09-08 | | 公開日 | 2006-11-08 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The Crystal Structure of a Cys25 -> Ala Mutant of Human Procathepsin S Elucidates Enzyme-Prosequence Interactions.
Protein Sci., 15, 2006
|
|
2W2G
 | | Human SARS coronavirus unique domain | | 分子名称: | NON-STRUCTURAL PROTEIN 3, SULFATE ION | | 著者 | Tan, J, Vonrhein, C, Smart, O.S, Bricogne, G, Bollati, M, Kusov, Y, Hansen, G, Mesters, J.R, Schmidt, C.L, Hilgenfeld, R. | | 登録日 | 2008-10-30 | | 公開日 | 2009-05-26 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | The Sars-Unique Domain (Sud) of Sars Coronavirus Contains Two Macrodomains that Bind G-Quadruplexes.
Plos Pathog., 5, 2009
|
|
2VJ1
 | | A Structural View of the Inactivation of the SARS-Coronavirus Main Proteinase by Benzotriazole Esters | | 分子名称: | 4-(DIMETHYLAMINO)BENZOIC ACID, BENZOIC ACID, DIMETHYL SULFOXIDE, ... | | 著者 | Verschueren, K.H.G, Pumpor, K, Anemueller, S, Mesters, J.R, Hilgenfeld, R. | | 登録日 | 2007-12-06 | | 公開日 | 2008-07-01 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Chem.Biol., 15, 2008
|
|
