7FUO
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | Descriptor: | (8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Brunner, M, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FTI
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-(4-fluorophenyl)-2-methylpyrazole-3-carboxylic acid | Descriptor: | 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Brunner, M, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FU3
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid | Descriptor: | (2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Brunner, M, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.822 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FTL
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid | Descriptor: | (2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Brunner, M, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FUJ
| Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide | Descriptor: | (2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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5SFN
| Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SE8
| Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SF8
| Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFO
| Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFK
| Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFA
| Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-N-(oxolan-3-yl)pyrazine-2-carboxamide | Descriptor: | 6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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7FUD
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | Descriptor: | (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.026 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FTW
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7FUA
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7FTX
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7FU2
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid | Descriptor: | (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Zhou, C, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FU8
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | Descriptor: | (8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Hunziker, D, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.718 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FUG
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | Descriptor: | (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FU4
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-fluoro-4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | Descriptor: | (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Hunziker, D, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.926 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FTJ
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7FTQ
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid | Descriptor: | (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, Cyclic GMP-AMP synthase, PHOSPHATE ION, ... | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Zhou, C, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FTV
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-(quinolin-6-ylmethyl)benzamide | Descriptor: | 5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Hunziker, D, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.875 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FU9
| Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | Descriptor: | (8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Hunziker, D, Rudolph, M.G. | Deposit date: | 2023-02-08 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.668 Å) | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex To be published
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7FUH
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7FTG
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