8C9W
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![BU of 8c9w by Molmil](/molmil-images/mine/8c9w) | Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, ... | Authors: | Strater, N, Claff, T, Schlegel, J.G, Voss, J.H, Vaassen, V, Muller, C.E. | Deposit date: | 2023-01-23 | Release date: | 2023-07-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.114 Å) | Cite: | Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction. Commun Chem, 6, 2023
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6XUG
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6XUQ
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6XUE
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7QGM
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7QGL
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7QGO
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![BU of 7qgo by Molmil](/molmil-images/mine/7qgo) | Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III) | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Authors: | Strater, N. | Deposit date: | 2021-12-09 | Release date: | 2022-02-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
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7QGA
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8ACL
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![BU of 8acl by Molmil](/molmil-images/mine/8acl) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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8ACD
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![BU of 8acd by Molmil](/molmil-images/mine/8acd) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | Descriptor: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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6Z9B
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6Z9D
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8RJZ
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![BU of 8rjz by Molmil](/molmil-images/mine/8rjz) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | Descriptor: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-22 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8RLN
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![BU of 8rln by Molmil](/molmil-images/mine/8rln) | Crystal structure of human adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with the partial antagonist LUF5834 at the orthosteric pocket | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile, ... | Authors: | Strater, N, Claff, T, Weisse, R.H, Muller, C.E. | Deposit date: | 2024-01-03 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structural Insights into Partial Activation of the Prototypic G Protein-Coupled Adenosine A 2A Receptor. Acs Pharmacol Transl Sci, 7, 2024
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8RJY
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![BU of 8rjy by Molmil](/molmil-images/mine/8rjy) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-22 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8RJV
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![BU of 8rjv by Molmil](/molmil-images/mine/8rjv) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | Deposit date: | 2023-12-21 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs. J.Med.Chem., 67, 2024
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8QDC
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![BU of 8qdc by Molmil](/molmil-images/mine/8qdc) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication) | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M. | Deposit date: | 2023-08-28 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics. Acta Pharm Sin B, 14, 2024
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8Q71
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![BU of 8q71 by Molmil](/molmil-images/mine/8q71) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | Deposit date: | 2023-08-15 | Release date: | 2023-12-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.322 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability. J.Med.Chem., 66, 2023
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3OPY
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![BU of 3opy by Molmil](/molmil-images/mine/3opy) | Crystal structure of Pichia pastoris phosphofructokinase in the T-state | Descriptor: | 6-phosphofructo-1-kinase alpha-subunit, 6-phosphofructo-1-kinase beta-subunit, 6-phosphofructo-1-kinase gamma-subunit, ... | Authors: | Strater, N, Marek, S, Kuettner, E.B, Kloos, M, Keim, A, Bruser, A, Kirchberger, J, Schoneberg, T. | Deposit date: | 2010-09-02 | Release date: | 2010-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Molecular architecture and structural basis of allosteric regulation of eukaryotic phosphofructokinases. Faseb J., 25, 2011
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7NEI
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5EI0
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![BU of 5ei0 by Molmil](/molmil-images/mine/5ei0) | Structure of RCL-cleaved vaspin (serpinA12) | Descriptor: | Serpin A12 | Authors: | Pippel, J, Kuettner, B.E, Ulbricht, D, Daberger, J, Schultz, S, Heiker, J.T, Strater, N. | Deposit date: | 2015-10-29 | Release date: | 2015-11-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of cleaved vaspin (serpinA12). Biol.Chem., 397, 2016
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6S7H
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![BU of 6s7h by Molmil](/molmil-images/mine/6s7h) | Human CD73 (5'-nucleotidase) in complex with PSB12489 (an AOPCP derivative) in the closed state | Descriptor: | (N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP, 5'-nucleotidase, CALCIUM ION, ... | Authors: | Pippel, J, Strater, N. | Deposit date: | 2019-07-04 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | X-Ray Co-Crystal Structure Guides the Way to Subnanomolar Competitive Ecto-5'-Nucleotidase (CD73) Inhibitors for Cancer Immunotherapy Adv Ther, 2019
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8OEK
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3CJ7
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![BU of 3cj7 by Molmil](/molmil-images/mine/3cj7) | Structure of Rattus norvegicus NTPDase2 in complex with AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, Ectonucleoside triphosphate diphosphohydrolase 2 | Authors: | Zebisch, M, Strater, N. | Deposit date: | 2008-03-12 | Release date: | 2008-04-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insight into signal conversion and inactivation by NTPDase2 in purinergic signaling Proc.Natl.Acad.Sci.Usa, 105, 2008
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3CJ1
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![BU of 3cj1 by Molmil](/molmil-images/mine/3cj1) | Structure of Rattus norvegicus NTPDase2 | Descriptor: | Ectonucleoside triphosphate diphosphohydrolase 2 | Authors: | Zebisch, M, Strater, N. | Deposit date: | 2008-03-12 | Release date: | 2008-04-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural insight into signal conversion and inactivation by NTPDase2 in purinergic signaling Proc.Natl.Acad.Sci.Usa, 105, 2008
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