9IK1
 
 | | Cryo-EM structure of the human P2X3 receptor-compound 26a complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Kim, S, Kim, G.R, Kim, Y.O, Han, X, Nagel, J, Kim, J, Song, D.I, Muller, C.E, Yoon, M.H, Jin, M.S, Kim, Y.C. | | Deposit date: | 2024-06-26 | | Release date: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (2.61 Å) | | Cite: | Discovery of Triazolopyrimidine Derivatives as Selective P2X3 Receptor Antagonists Binding to an Unprecedented Allosteric Site as Evidenced by Cryo-Electron Microscopy.
J.Med.Chem., 67, 2024
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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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6PT2
 | | Crystal structure of the active delta opioid receptor in complex with the peptide agonist KGCHM07 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, Delta opioid receptor, ... | | Authors: | Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C. | | Deposit date: | 2019-07-14 | | Release date: | 2019-12-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019
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6PT3
 | | Crystal structure of the active delta opioid receptor in complex with the small molecule agonist DPI-287 | | Descriptor: | 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide, Delta opioid receptor | | Authors: | Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C. | | Deposit date: | 2019-07-14 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019
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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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4PY0
 | | Crystal structure of P2Y12 receptor in complex with 2MeSATP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate), P2Y purinoceptor 12, ... | | Authors: | Zhang, J, Zhang, K, Gao, Z.G, Paoletta, S, Zhang, D, Han, G.W, Li, T, Ma, L, Zhang, W, Muller, C.E, Yang, H, Jiang, H, Cherezov, V, Katritch, V, Jacobson, K.A, Stevens, R.C, Wu, B, Zhao, Q, GPCR Network (GPCR) | | Deposit date: | 2014-03-25 | | Release date: | 2014-04-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Agonist-bound structure of the human P2Y12 receptor
Nature, 509, 2014
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4PXZ
 | | Crystal structure of P2Y12 receptor in complex with 2MeSADP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate), CHOLESTEROL, ... | | Authors: | Zhang, J, Zhang, K, Gao, Z.G, Paoletta, S, Zhang, D, Han, G.W, Li, T, Ma, L, Zhang, W, Muller, C.E, Yang, H, Jiang, H, Cherezov, V, Katritch, V, Jacobson, K.A, Stevens, R.C, Wu, B, Zhao, Q, GPCR Network (GPCR) | | Deposit date: | 2014-03-25 | | Release date: | 2014-04-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Agonist-bound structure of the human P2Y12 receptor
Nature, 509, 2014
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4NTJ
 | | Structure of the human P2Y12 receptor in complex with an antithrombotic drug | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, P2Y purinoceptor 12,Soluble cytochrome b562,P2Y purinoceptor 12, ... | | Authors: | Zhang, K, Zhang, J, Gao, Z.-G, Zhang, D, Zhu, L, Han, G.W, Moss, S.M, Paoletta, S, Kiselev, E, Lu, W, Fenalti, G, Zhang, W, Muller, C.E, Yang, H, Jiang, H, Cherezov, V, Katritch, V, Jacobson, K.A, Stevens, R.C, Wu, B, Zhao, Q, GPCR Network (GPCR) | | Deposit date: | 2013-12-02 | | Release date: | 2014-03-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structure of the human P2Y12 receptor in complex with an antithrombotic drug
Nature, 509, 2014
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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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7PYR
 | | Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2115 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Claff, T, Klapschinski, T.A, Tiruttani Subhramanyam, U.K, Vaassen, V.J, Schlegel, J.G, Vielmuth, C, Voss, J.H, Labahn, J, Muller, C.E. | | Deposit date: | 2021-10-11 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Single Stabilizing Point Mutation Enables High-Resolution Co-Crystal Structures of the Adenosine A 2A Receptor with Preladenant Conjugates.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7PX4
 | | Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2113 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Claff, T, Klapschinski, T.A, Tiruttani Subhramanyam, U.K, Vaassen, V.J, Schlegel, J.G, Vielmuth, C, Voss, J.H, Labahn, J, Muller, C.E. | | Deposit date: | 2021-10-07 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Single Stabilizing Point Mutation Enables High-Resolution Co-Crystal Structures of the Adenosine A 2A Receptor with Preladenant Conjugates.
Angew.Chem.Int.Ed.Engl., 61, 2022
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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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9FQ9
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21110 (compound 29b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate, BROMIDE ION, Non-structural protein 11 | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-19 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 67, 2024
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9FQA
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate, BROMIDE ION, MAGNESIUM ION, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-14 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 67, 2024
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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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6TVG
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6TWA
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-12 | | Release date: | 2020-02-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TWF
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-13 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TW0
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TVX
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TVE
 | | Unliganded human CD73 (5'-nucleotidase) in the open state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Scaletti, E, Strater, N. | | Deposit date: | 2020-01-09 | | Release date: | 2020-02-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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7X6K
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | Deposit date: | 2022-03-07 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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7X6J
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | Deposit date: | 2022-03-07 | | Release date: | 2022-07-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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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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