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1VZQ
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BU of 1vzq by Molmil
Complex of thrombin with designed inhibitor 7165
分子名称: 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN VARIANT-2, ...
著者Shaerer, K, Morgenthaler, M, Seiler, P, Diederich, F, Banner, D.W, Tschopp, T, Obst-Sander, U.
登録日2004-05-24
公開日2005-06-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole
Helv.Chim.Acta, 87, 2004
1IYK
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BU of 1iyk by Molmil
Crystal structure of candida albicans N-myristoyltransferase with myristoyl-COA and peptidic inhibitor
分子名称: MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE, TETRADECANOYL-COA, [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
著者Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T.
登録日2002-08-29
公開日2002-12-30
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002
1IYL
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Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor
分子名称: (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE, Myristoyl-CoA:Protein N-Myristoyltransferase
著者Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T.
登録日2002-08-29
公開日2002-12-30
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002
4AFU
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BU of 4afu by Molmil
Human Chymase - Fynomer Complex
分子名称: CHYMASE, FYNOMER
著者Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M.
登録日2012-01-23
公開日2012-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
4AFZ
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Human Chymase - Fynomer Complex
分子名称: CHYMASE, D(-)-TARTARIC ACID, FYNOMER
著者Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M.
登録日2012-01-23
公開日2012-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
4AFQ
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Human Chymase - Fynomer Complex
分子名称: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHYMASE, CITRATE ANION, ...
著者Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M.
登録日2012-01-23
公開日2012-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
4AG1
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Human Chymase - Fynomer Complex
分子名称: CHYMASE, FYNOMER, SULFATE ION
著者Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M.
登録日2012-01-23
公開日2012-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
4AFS
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Human Chymase - Fynomer Complex
分子名称: CHYMASE, FYNOMER, GLYCEROL, ...
著者Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M.
登録日2012-01-23
公開日2012-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
4AG2
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Human Chymase - Fynomer Complex
分子名称: (2S)-2-hydroxybutanedioic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHYMASE, ...
著者Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M.
登録日2012-01-23
公開日2012-07-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
4AXM
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TRIAZINE CATHEPSIN INHIBITOR COMPLEX
分子名称: 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Ehmke, V, Diederich, F, Banner, D.W, Benz, J.
登録日2012-06-13
公開日2013-05-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L
Chemmedchem, 8, 2013
6EZP
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BU of 6ezp by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-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, Cathepsin L1, GLYCEROL
著者Banner, D.W, Benz, J, Kuglstatter, A.
登録日2017-11-16
公開日2018-04-11
最終更新日2018-05-09
実験手法X-RAY DIFFRACTION (1.37 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
6EZX
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BU of 6ezx by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-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})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1
著者Banner, D.W, Benz, J, Kuglstatter, A.
登録日2017-11-16
公開日2018-04-11
最終更新日2018-05-09
実験手法X-RAY DIFFRACTION (2.34 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
2V3O
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BU of 2v3o by Molmil
Thrombin with 3-cycle with F
分子名称: (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID, CALCIUM ION, HIRUDIN IIA, ...
著者Banner, D.W, Wessel, H.P.
登録日2007-06-19
公開日2008-06-24
最終更新日2013-10-23
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fluorine in Pharmaceuticals: Looking Beyond Intuition.
Science, 317, 2007
2V3H
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BU of 2v3h by Molmil
Thrombin with 3-cycle no F
分子名称: (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID, CALCIUM ION, HIRUDIN IIA, ...
著者Banner, D.W, Obst, U.
登録日2007-06-18
公開日2008-06-24
最終更新日2013-10-23
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fluorine in Pharmaceuticals: Looking Beyond Intuition.
Science, 317, 2007
8TIM
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BU of 8tim by Molmil
TRIOSE PHOSPHATE ISOMERASE
分子名称: SULFATE ION, TRIOSE PHOSPHATE ISOMERASE
著者Artymiuk, P.J, Taylor, W.R, Phillips, D.C.
登録日1998-08-25
公開日1999-02-16
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Triose Phosphate Isomerase
To be Published
1KLJ
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BU of 1klj by Molmil
Crystal structure of uninhibited factor VIIa
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, factor VIIa
著者Sichler, K, Banner, D, D'Arcy, A, Hopfner, K.P, Huber, R, Bode, W, Kresse, G.B, Kopetzki, E, Brandstetter, H.
登録日2001-12-12
公開日2002-10-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Crystal structures of uninhibited factor VIIa link its cofactor and substrate-assisted activation to specific interactions.
J.Mol.Biol., 322, 2002
4MZO
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BU of 4mzo by Molmil
Mouse cathepsin s with covalent ligand (3S,4S)-N-[(2E)-2-IMINOETHYL]-4-(MORPHOLIN-4-YLCARBONYL)-1-(PHENYLSULFONYL)PYRROLIDINE-3-CARBOXAMIDE
分子名称: (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide, Cathepsin S
著者Kuglstatter, A, Stihle, M.
登録日2013-09-30
公開日2014-09-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds.
J.Med.Chem., 56, 2013
4MZS
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Mouse cathepsin s with covalent ligand (3S,4S)-1-[(2-CHLOROPHENYL)SULFONYL]-N-[(2E)-2-IMINOETHYL]-4-(MORPHOLIN-4-YLCARBONYL)PYRROLIDINE-3-CARBOXAMIDE
分子名称: (3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide, Cathepsin S
著者Kuglstatter, A, Stihle, M.
登録日2013-09-30
公開日2014-08-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds.
J.Med.Chem., 56, 2013
1YGC
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Short Factor VIIa with a small molecule inhibitor
分子名称: (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE, CALCIUM ION, Coagulation factor VII, ...
著者Olivero, A.G, Eigenbrot, C, Goldsmith, R, Robarge, K, Artis, D.R, Flygare, J, Rawson, T, Refino, C, Bunting, S, Kirchhofer, D.
登録日2005-01-04
公開日2005-01-18
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A selective, slow binding inhibitor of factor VIIa binds to a nonstandard active site conformation and attenuates thrombus formation in vivo.
J.Biol.Chem., 280, 2005
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
4J1H
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-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-[(4S,6R)-2-amino-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 (2.2 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
4J1E
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-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-[(4S,6S)-2-amino-4-(fluoromethyl)-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 (1.78 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
4J0T
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-01-31
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.05 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
4J0V
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-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-[(4R,5R)-2-amino-5-fluoro-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2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.94 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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