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2XU1
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BU of 2xu1 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1
著者Banner, D.W, Benz, J.M, Steinbacher, S, Haap, W.
登録日2010-10-14
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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
3OZS
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BU of 3ozs by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-09-27
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
3OE4
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BU of 3oe4 by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-08-12
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
2XU3
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BU of 2xu3 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ...
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2023-12-20
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
2XU4
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BU of 2xu4 by Molmil
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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BU of 2xu5 by Molmil
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
2YJ8
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BU of 2yj8 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-19
公開日2011-11-23
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
3OE5
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BU of 3oe5 by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-08-12
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
2YJB
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BU of 2yjb by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-19
公開日2011-11-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
3OZT
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BU of 3ozt by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-09-27
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
6FPU
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BU of 6fpu by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aS,5aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Nguyen, A, Heine, A, Klebe, G.
登録日2018-02-12
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase.
Chemistry, 24, 2018
6FMN
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BU of 6fmn by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Nguyen, A, Heine, A, Klebe, G.
登録日2018-02-01
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase.
Chemistry, 24, 2018
5YG0
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BU of 5yg0 by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS657
分子名称: 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-09-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献to be published
to be published
5YFY
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BU of 5yfy by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS625
分子名称: 1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-09-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献to be published
to be published
5YG1
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Plasmodium vivax SHMT bound with PLP-glycine and GS704
分子名称: 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-09-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献to be published
to be published
1YP9
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BU of 1yp9 by Molmil
Trypsin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE, CALCIUM ION, Cationic trypsin, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YPJ
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BU of 1ypj by Molmil
Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, Hirudin, Thrombin heavy chain, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YPE
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BU of 1ype by Molmil
Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, GLYCEROL, Hirudin, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
1YPG
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Thrombin Inhibitor Complex
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, Hirudin, Thrombin heavy chain, ...
著者Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
登録日2005-01-31
公開日2006-01-17
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006

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