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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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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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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7ZCA
 | | Crystal structure of the F191M/F201A variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with benzyl phenyl sulfoxide | | Descriptor: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, Putative dehydrogenase/oxygenase subunit (Flavoprotein), ... | | Authors: | Kratky, J, Weisse, R, Strater, N. | | Deposit date: | 2022-03-26 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural and Mechanistic Studies on Substrate and Stereoselectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7Z97
 | | Crystal structure of the F191M variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with 6-bromoindole | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Kratky, J, Weisse, R, Strater, N. | | Deposit date: | 2022-03-20 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural and Mechanistic Studies on Substrate and Stereoselectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7Z94
 | | Crystal structure of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with indole | | Descriptor: | DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, INDOLE, ... | | Authors: | Kratky, J, Weisse, R, Strater, N. | | Deposit date: | 2022-03-19 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural and Mechanistic Studies on Substrate and Stereoselectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7Z98
 | | Crystal structure of F191M variant Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with methyl phenyl sulfide | | Descriptor: | (methylsulfanyl)benzene, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Kratky, J, Weisse, R, Strater, N. | | Deposit date: | 2022-03-20 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structural and Mechanistic Studies on Substrate and Stereoselectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7Z4X
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7Z99
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8CIC
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant | | 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: | Cheng, R.K.Y, Markovic-Mueller, S, Hennig, M. | | Deposit date: | 2023-02-09 | | Release date: | 2023-05-31 | | Last modified: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.102 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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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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8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.823 Å) | | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
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8B55
 | | Human ADGRG4 PTX-like domain | | Descriptor: | Adhesion G-protein coupled receptor G4, MAGNESIUM ION | | Authors: | Kieslich, B, Straeter, N. | | Deposit date: | 2022-09-21 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | The dimerized pentraxin-like domain of the adhesion G protein-coupled receptor 112 (ADGRG4) suggests function in sensing mechanical forces.
J.Biol.Chem., 299, 2023
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