7FUN
 
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid | | Descriptor: | (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, CHLORIDE ION, Cyclic GMP-AMP synthase, ... | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Galley, G, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
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
|
|
5K0J
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K03
 | | Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine | | Descriptor: | 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K0C
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K0G
 | | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K0B
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K0L
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K05
 | | Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole | | Descriptor: | 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K0F
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5K09
 | | Crystal Structure of COMT in complex with a thiazole ligand | | Descriptor: | 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, PHOSPHATE ION, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
7FTP
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene | | Descriptor: | 4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Zhang, Z, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
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
|
|
7FTW
 | |
7FTY
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one:2,2,2-trifluoroacetic acid | | Descriptor: | (8R)-2-{[([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, 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
|
|
7FTZ
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]anilino]-1,3-thiazol-4-yl]acetic acid | | Descriptor: | (2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid, 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 (2.5 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
7FUQ
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-phenylbenzimidazole-4-carboxylic acid | | Descriptor: | (5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Galley, G, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.757 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
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
|
|
7FUC
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-2-(morpholin-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid | | Descriptor: | (6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Galley, G, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
7FUE
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Descriptor: | (8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[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 (2.169 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
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
|
|
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
|
|
7FUR
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone | | Descriptor: | 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, ADENOSINE-5'-TRIPHOSPHATE, Cyclic GMP-AMP synthase, ... | | 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 (1.7 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
|
|
7FU1
 | |
7FVS
 | | Crystal Structure of S. aureus gyrase in complex with 4-[[1-[(1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methyl]azetidin-3-yl]methylamino]-6-fluorochromen-2-one | | Descriptor: | 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Xu, B, Benz, J, Cumming, J.G, Kreis, L, Rudolph, M.G. | | Deposit date: | 2023-04-18 | | Release date: | 2023-06-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens.
Acs Med.Chem.Lett., 14, 2023
|
|
