5Q0R
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0Z
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q1I
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5PZQ
| Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid | Descriptor: | 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid, Fructose-1,6-bisphosphatase 1 | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid To be published
|
|
5Q07
| Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.424 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea To be published
|
|
5Q19
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
2VVU
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-11 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWL
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWO
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWN
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VVC
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-05 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWM
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VVV
| Aminopyrrolidine-related triazole Factor Xa inhibitor | Descriptor: | 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-12 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
5I2R
| human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one | Descriptor: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Rudolph, M.G. | Deposit date: | 2016-02-09 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5EDE
| human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A | Descriptor: | 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5EDH
| human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% | Descriptor: | 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5EDI
| human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% | Descriptor: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5EDC
| |
5EDG
| |
5EDB
| |
5EZZ
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine | Descriptor: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5F03
| TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid | Descriptor: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | Authors: | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2019-03-20 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5F00
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5EZX
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|
5F02
| CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
|
|