3ZKX
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![BU of 3zkx by Molmil](/molmil-images/mine/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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2VWN
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![BU of 2vwn by Molmil](/molmil-images/mine/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
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2VWL
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![BU of 2vwl by Molmil](/molmil-images/mine/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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2VVC
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![BU of 2vvc by Molmil](/molmil-images/mine/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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2VVU
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![BU of 2vvu by Molmil](/molmil-images/mine/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
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4PYN
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![BU of 4pyn by Molmil](/molmil-images/mine/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
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![BU of 4pyl by Molmil](/molmil-images/mine/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
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![BU of 4pyk by Molmil](/molmil-images/mine/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
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![BU of 4pym by Molmil](/molmil-images/mine/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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4P7F
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![BU of 4p7f by Molmil](/molmil-images/mine/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
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![BU of 4p7k by Molmil](/molmil-images/mine/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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4PYI
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![BU of 4pyi by Molmil](/molmil-images/mine/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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4P7J
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![BU of 4p7j by Molmil](/molmil-images/mine/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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4P7G
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![BU of 4p7g by Molmil](/molmil-images/mine/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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4PYJ
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![BU of 4pyj by Molmil](/molmil-images/mine/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
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![BU of 4pyo by Molmil](/molmil-images/mine/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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4PYQ
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![BU of 4pyq by Molmil](/molmil-images/mine/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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5QU1
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![BU of 5qu1 by Molmil](/molmil-images/mine/5qu1) | Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A | Descriptor: | Cytoplasmic protein NCK1, SULFATE ION | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU5
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![BU of 5qu5 by Molmil](/molmil-images/mine/5qu5) | Domain Swap in the first SH3 domain of human Nck1 | Descriptor: | Cytoplasmic protein NCK1 | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5SFE
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![BU of 5sfe by Molmil](/molmil-images/mine/5sfe) | Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,4-N,2-trimethylpyrazole-3,4-dicarboxamide | 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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3BRA
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![BU of 3bra by Molmil](/molmil-images/mine/3bra) | BACE-1 complexed with compound 1 | Descriptor: | 4-(2-aminoethyl)phenol, Beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2007-12-21 | Release date: | 2008-03-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3BUF
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![BU of 3buf by Molmil](/molmil-images/mine/3buf) | BACE-1 complexed with compound 2 | Descriptor: | 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3BUG
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![BU of 3bug by Molmil](/molmil-images/mine/3bug) | BACE-1 complexed with compound 3 | Descriptor: | 4-(2-aminoethyl)-2-ethylphenol, BETA-SECRETASE 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3U81
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![BU of 3u81 by Molmil](/molmil-images/mine/3u81) | Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-10-15 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr.,Sect.D, 68, 2012
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4BEL
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![BU of 4bel by Molmil](/molmil-images/mine/4bel) | BACE2 XAPERONE COMPLEX | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ... | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | Deposit date: | 2013-03-11 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 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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