4W8H
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4W8G
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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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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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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
| 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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5HBR
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4XZ3
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4XYM
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4XYL
| Ca. Korarchaeum cryptofilum ACD1 in complex with coenzyme A | Descriptor: | CHLORIDE ION, COENZYME A, alpha subunit of Acyl-CoA synthetase (NDP forming), ... | Authors: | Weisse, R.H.-J, Scheidig, A.J. | Deposit date: | 2015-02-02 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer. Proc.Natl.Acad.Sci.USA, 113, 2016
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4YBZ
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4YAK
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4YAJ
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4Y8V
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4YB8
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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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7Z4X
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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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7Z99
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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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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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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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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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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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