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PDB: 152 件
5HYF
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Glycosylated Knob-Knob Fc fragment (P6122)
分子名称: Ig gamma-1 chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-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, Stihle, M, Benz, J.
登録日2016-02-01
公開日2017-02-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural differences between glycosylated, disulfide-linked heterodimeric Knob-into-Hole Fc fragment and its homodimeric Knob-Knob and Hole-Hole side products.
Protein Eng. Des. Sel., 30, 2017
3G8I
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Aleglitazar, a new, potent, and balanced PPAR alpha/gamma 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 alpha
著者Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P.
登録日2009-02-12
公開日2009-06-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 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
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
4BFD
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ...
著者Banner, D.W, Benz, J, Stihle, M.
登録日2013-03-18
公開日2013-06-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
4BEK
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BU of 4bek by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ...
著者Banner, D.W, Benz, J, Stihle, M.
登録日2013-03-11
公開日2013-06-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
6F06
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CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ...
著者Kuglstatter, A, Stihle, M.
登録日2017-11-17
公開日2018-04-11
最終更新日2018-05-09
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
3KWJ
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BU of 3kwj by Molmil
Structure of human DPP-IV with (2S,3S,11bS)-3-(3-Fluoromethyl-phenyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine
分子名称: (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 soluble form
著者Hennig, M, Stihle, M, Thoma, R.
登録日2009-12-01
公開日2010-09-15
最終更新日2020-09-09
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Aryl- and heteroaryl-substituted aminobenzo[a]quinolizines as dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3KWF
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human DPP-IV with carmegliptin (S)-1-((2S,3S,11bS)-2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-4-fluoromethyl-pyrrolidin-2-one
分子名称: (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
著者Hennig, M, Stihle, M, Thoma, R.
登録日2009-12-01
公開日2010-01-12
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
1JR4
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BU of 1jr4 by Molmil
CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX
分子名称: CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ...
著者Ruf, A, Stihle, M.
登録日2001-08-10
公開日2002-08-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity.
Angew.Chem.Int.Ed.Engl., 40, 2001
3OC0
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Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine
分子名称: (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
著者Hennig, M, Stihle, M, Thoma, R.
登録日2010-08-09
公開日2010-08-25
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
5EZZ
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BU of 5ezz by Molmil
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
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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BU of 5ezx by Molmil
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
3FEI
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BU of 3fei by Molmil
Design and biological evaluation of novel, balanced dual PPARa/g agonists
分子名称: (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peptide motif 5 of Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha
著者Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M, Schlatter, D.
登録日2008-11-30
公開日2009-10-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Chemmedchem, 4, 2009
4EPH
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BU of 4eph by Molmil
CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor
分子名称: 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ...
著者Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M.
登録日2012-04-17
公開日2013-04-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
3FEJ
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Design and biological evaluation of novel, balanced dual PPARa/g agonists
分子名称: (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
著者Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Kuhn, B, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M.
登録日2008-11-30
公開日2009-10-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Chemmedchem, 4, 2009
4EP9
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BU of 4ep9 by Molmil
CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor
分子名称: 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ...
著者Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M.
登録日2012-04-17
公開日2013-04-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
3HVH
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BU of 3hvh by Molmil
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
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
3HVJ
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BU of 3hvj by Molmil
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
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
4J0P
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-01-31
公開日2013-12-25
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease.
J.Med.Chem., 56, 2013
4J1K
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-02-01
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013

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