3ZKX
 
 | | TERNARY BACE2 XAPERONE COMPLEX | | Descriptor: | BETA-SECRETASE 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Kuglstatter, A, Banner, D.W, Benz, J, Bertschinger, J, Burger, D, Cuppuleri, S, Debulpaep, M, Gast, A, Grabulovski, D, Gsell, B, Hilpert, H, Huber, W, Kusznir, E, Laeremans, T, Matile, H, Rufer, A, Schlatter, D, Steyeart, J, Stihle, M, Thoma, R, Weber, M, Ruf, A. | | Deposit date: | 2013-01-25 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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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
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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: | 2024-10-09 | | 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
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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: | 2024-10-23 | | 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
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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: | 2024-11-06 | | 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
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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
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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: | 2024-11-13 | | 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
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4PYQ
 | | Humanized rat apo-COMT in complex with a ureido-benzamidine | | Descriptor: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYJ
 | | human apo-COMT, single domain swap | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYO
 | | Humanized rat COMT bound to SAH, semi-holo form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYN
 | | Humanized rat COMT in complex with SAH | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYL
 | | Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYK
 | | human COMT, double domain swap | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYM
 | | humanized rat apo-COMT bound to sulphate | | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYI
 | | human apo COMT | | Descriptor: | Catechol O-methyltransferase, SODIUM ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4P7F
 | | Mouse apo-COMT | | Descriptor: | Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4P7K
 | | Rat COMT in complex with sinefungin | | Descriptor: | ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4P7G
 | | Rat apo-COMT, phosphate bound | | Descriptor: | Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4P7J
 | | Rat apo-COMT sulfate bound | | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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5SFE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(nc1nc(cn1cc2)c3cc(ccc3)F)NC(c4c(cnn4C)C(N(C)C)=O)=O, micromolar IC50=0.011191 | | Descriptor: | MAGNESIUM ION, N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | | Authors: | Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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1JRH
 | | COMPLEX (ANTIBODY/ANTIGEN) | | Descriptor: | ANTIBODY A6, INTERFERON-GAMMA RECEPTOR ALPHA CHAIN | | Authors: | Winkler, F.K, Sogabe, S. | | Deposit date: | 1997-09-23 | | Release date: | 1998-03-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Neutralizing epitopes on the extracellular interferon gamma receptor (IFNgammaR) alpha-chain characterized by homolog scanning mutagenesis and X-ray crystal structure of the A6 fab-IFNgammaR1-108 complex.
J.Mol.Biol., 273, 1997
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3FEJ
 | | Design and biological evaluation of novel, balanced dual PPARa/g agonists | | Descriptor: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peroxisome proliferator-activated receptor gamma, peptide motif 3 of Nuclear receptor coactivator 1 | | Authors: | Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Kuhn, B, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M. | | Deposit date: | 2008-11-30 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Chemmedchem, 4, 2009
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5MBW
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3 | | Descriptor: | BACE1 INHIBITOR PEPTIDE Pep#3, Beta-secretase 1, CHLORIDE ION | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-09 | | Release date: | 2017-09-27 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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5MCO
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE | | Descriptor: | BACE-1 EXOSITE PEPTIDE, Beta-secretase 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-10 | | Release date: | 2017-09-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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5MCQ
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, BACE-1 ACTIVE AND EXOSITE BINDING INHIBITOR, Beta-secretase 1 | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-10 | | Release date: | 2017-09-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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