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PDB: 803 件

3HVH
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Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor
分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
2BOK
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Factor Xa - cation
分子名称: COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
著者Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F.
登録日2005-04-12
公開日2005-06-16
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
3HVJ
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Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
6FER
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BU of 6fer by Molmil
Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
分子名称: 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Discoidin domain-containing receptor 2
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-03
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.87 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
5EZZ
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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
分子名称: (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, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F03
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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
分子名称: (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2
著者Banner, D, Benz, J, Joseph, C, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F00
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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
分子名称: (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, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F02
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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
分子名称: (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
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZX
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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
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F01
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
分子名称: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
6FIL
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DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5%
分子名称: 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-19
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6FEX
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DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4%
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, CHLORIDE ION, ...
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-03
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.291 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6FIN
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DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8%
分子名称: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-19
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6FIQ
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DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8%
分子名称: 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-19
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6FEW
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DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1%
分子名称: 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-03
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6FIO
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DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7%
分子名称: 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Epithelial discoidin domain-containing receptor 1
著者Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G.
登録日2018-01-19
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
6YSC
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GLYCOSYLATED KNOB-HOLE/DUMMY FC FRAGMENT
分子名称: Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
著者Kuglstatter, A, Leibrock, L, Benz, J.
登録日2020-04-22
公開日2020-10-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices.
Nat Commun, 11, 2020
6YT7
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GLYCOSYLATED KNOB/DUMMY-HOLE FC FRAGMENT
分子名称: Ig gamma-1 chain C region, Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
著者Kuglstatter, A, Leibrock, L, Benz, J.
登録日2020-04-24
公開日2020-10-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices.
Nat Commun, 11, 2020
6YTB
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GLYCOSYLATED KNOB/DUMMY-HOLE/DUMMY FC FRAGMENT
分子名称: Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
著者Kuglstatter, A, Leibrock, L, Benz, J.
登録日2020-04-24
公開日2020-10-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices.
Nat Commun, 11, 2020
3R6T
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BU of 3r6t by Molmil
Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide, CHLORIDE ION, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2011-03-22
公開日2012-02-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Acta Crystallogr.,Sect.D, 68, 2012
3G9E
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Aleglitaar. a new. potent, and balanced dual ppara/g agonist for the treatment of type II diabetes
分子名称: (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
著者Ruf, A, Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puenterner, K, Raab, S, Schlatter, D, Gsell, B, Stihle, M, Mohr, P.
登録日2009-02-13
公開日2009-06-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Bioorg.Med.Chem.Lett., 19, 2009
3HVK
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Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
3HVI
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Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
2XU4
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2010-10-14
公開日2011-01-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
2XU5
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ...
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2010-10-14
公開日2011-01-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011

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