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2VWL
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BU of 2vwl by Molmil
Aminopyrrolidine Factor Xa inhibitor
分子名称: 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, ...
著者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.
登録日2008-06-26
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
2VVU
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Aminopyrrolidine Factor Xa inhibitor
分子名称: 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, ...
著者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.
登録日2008-06-11
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
2VVV
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Aminopyrrolidine-related triazole Factor Xa inhibitor
分子名称: 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, ...
著者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.
登録日2008-06-12
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
2VWO
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Aminopyrrolidine Factor Xa inhibitor
分子名称: 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, ...
著者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.
登録日2008-06-26
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
2VWM
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Aminopyrrolidine Factor Xa inhibitor
分子名称: (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, ...
著者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.
登録日2008-06-26
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
2VWN
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BU of 2vwn by Molmil
Aminopyrrolidine Factor Xa inhibitor
分子名称: 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, ...
著者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.
登録日2008-06-26
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
2VVC
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Aminopyrrolidine Factor Xa inhibitor
分子名称: 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, ...
著者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.
登録日2008-06-05
公開日2009-07-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
4PYJ
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BU of 4pyj by Molmil
human apo-COMT, single domain swap
分子名称: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYO
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BU of 4pyo by Molmil
Humanized rat COMT bound to SAH, semi-holo form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYQ
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Humanized rat apo-COMT in complex with a ureido-benzamidine
分子名称: 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYN
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BU of 4pyn by Molmil
Humanized rat COMT in complex with SAH
分子名称: CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYL
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BU of 4pyl by Molmil
Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYK
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human COMT, double domain swap
分子名称: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYI
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BU of 4pyi by Molmil
human apo COMT
分子名称: Catechol O-methyltransferase, SODIUM ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7F
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BU of 4p7f by Molmil
Mouse apo-COMT
分子名称: Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7K
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Rat COMT in complex with sinefungin
分子名称: ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7J
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BU of 4p7j by Molmil
Rat apo-COMT sulfate bound
分子名称: Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7G
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BU of 4p7g by Molmil
Rat apo-COMT, phosphate bound
分子名称: Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYM
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humanized rat apo-COMT bound to sulphate
分子名称: Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
5SFE
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BU of 5sfe by Molmil
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
分子名称: 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, ...
著者Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
1JRH
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COMPLEX (ANTIBODY/ANTIGEN)
分子名称: ANTIBODY A6, INTERFERON-GAMMA RECEPTOR ALPHA CHAIN
著者Winkler, F.K, Sogabe, S.
登録日1997-09-23
公開日1998-03-25
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献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
4BEL
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BU of 4bel by Molmil
BACE2 XAPERONE COMPLEX
分子名称: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-03-11
公開日2013-05-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献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
4BFB
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BU of 4bfb by Molmil
BACE2 XAPERONE COMPLEX
分子名称: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, XA4813
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-03-18
公開日2013-05-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献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
3BUH
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BU of 3buh by Molmil
BACE-1 complexed with compound 4
分子名称: 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2008-01-02
公開日2008-03-11
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
3BRA
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BU of 3bra by Molmil
BACE-1 complexed with compound 1
分子名称: 4-(2-aminoethyl)phenol, Beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2007-12-21
公開日2008-03-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008

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