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5U9D
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DISCOVERY OF A POTENT BTK INHIBITOR WITH A NOVEL BINDING MODE USING PARALLEL SELECTIONS WITH A DNA-ENCODED CHEMICAL LIBRARY
分子名称:Tyrosine-protein kinase BTK, (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, ...
著者Cuozzo, J.W., Centrella, P.A., Gikunju, D., Habeshian, S., Hupp, C.D., Keefe, A.D., Sigel, E., Soutter, H.H., Thomson, H.A., Zhang, Y., Clark, M.A.
登録日2016-12-16
公開日2017-01-18
最終更新日2017-05-10
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.
Chembiochem, 18, 2017
2W9G
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WILD-TYPE STAPHYLOCOCCUS AUREUS DHFR IN COMPLEX WITH NADPH AND TRIMETHOPRIM
分子名称:DIHYDROFOLATE REDUCTASE, TRIMETHOPRIM, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Soutter, H.H., Miller, J.R.
登録日2009-01-23
公開日2009-03-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
2W9H
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WILD-TYPE STAPHYLOCOCCUS AUREUS DHFR IN COMPLEX WITH TRIMETHOPRIM
分子名称:DIHYDROFOLATE REDUCTASE, 1,2-ETHANEDIOL, TRIMETHOPRIM
著者Soutter, H.H., Miller, J.R.
登録日2009-01-23
公開日2009-03-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
2W9S
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STAPHYLOCOCCUS AUREUS S1:DHFR IN COMPLEX WITH TRIMETHOPRIM
分子名称:DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Soutter, H.H., Miller, J.R.
登録日2009-01-28
公開日2009-03-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
2W9T
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STAPHYLOCOCCUS AUREUS S1:DHFR
分子名称:DIHYDROFOLATE REDUCTASE TYPE 1
著者Soutter, H.H., Miller, J.R.
登録日2009-01-28
公開日2009-03-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
5G0S
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
分子名称:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
著者Read, J.A., Breed, J.
登録日2016-03-22
公開日2016-11-30
最終更新日2016-12-21
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0T
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
分子名称:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
著者Read, J.A., Breed, J.
登録日2016-03-22
公開日2016-11-30
最終更新日2016-12-21
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0U
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
分子名称:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
著者Read, J.A., Breed, J.
登録日2016-03-22
公開日2016-11-30
最終更新日2016-12-21
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0V
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
分子名称:ENOYL-ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
著者Read, J.A., Breed, J.
登録日2016-03-22
公開日2016-11-30
最終更新日2016-12-21
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0W
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
分子名称:ENOYL-ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
著者Read, J.A., Breed, J.
登録日2016-03-22
公開日2016-11-30
最終更新日2016-12-21
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
3UWK
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STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEAD GENERATION
分子名称:Thymidylate kinase, 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION
著者Choi, J.Y., Plummer, M.S., Starr, J., Desbonnet, C.R., Soutter, H.H., Chang, J., Miller, J.R., Dillman, K., Miller, A.A., Roush, W.R.
登録日2011-12-02
公開日2012-02-01
最終更新日2012-11-14
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3UWO
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STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEAD GENERATION
分子名称:Thymidylate kinase, 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
著者Choi, J.Y., Plummer, M.S., Starr, J., Desbonnet, C.R., Soutter, H.H., Chang, J., Miller, J.R., Dillman, K., Miller, A.A., Roush, W.R.
登録日2011-12-02
公開日2012-02-01
最終更新日2012-11-14
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3UXM
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STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEAD GENERATION
分子名称:Thymidylate kinase, MAGNESIUM ION, 5'-deoxy-5'-fluorothymidine
著者Choi, J.Y., Plummer, M.S., Starr, J., Desbonnet, C.R., Soutter, H.H., Chang, J., Miller, J.R., Dillman, K., Miller, A.A., Roush, W.R.
登録日2011-12-05
公開日2012-02-01
最終更新日2012-11-14
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3KF0
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HIV PROTEASE WITH FRAGMENT 4D9 BOUND
分子名称:Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, (1S,2S)-2-methylcyclohexanol, ...
著者Stout, C.D., Perryman, A.L.
登録日2009-10-27
公開日2010-02-23
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFN
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HIV PROTEASE (PR) WITH INHIBITOR TL-3 AND FRAGMENT HIT 4D9 BY SOAKING
分子名称:Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, (1S,2S)-2-methylcyclohexanol, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFP
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HIV PROTEASE (PR) WITH INHIBITOR TL-3 BOUND, AND DMSOS IN EXO SITE
分子名称:Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, DIMETHYL SULFOXIDE, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFR
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HIV PROTEASE (PR) DIMER WITH INHIBITOR TL-3 BOUND AND FRAGMENT 1F1 IN THE OUTSIDE/TOP OF FLAP
分子名称:Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, BETA-MERCAPTOETHANOL, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFS
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HIV PROTEASE (PR) DIMER WITH INHIBITOR TL-3 BOUND AND FRAGMENT 2F4 IN THE OUTSIDE/TOP OF FLAP
分子名称:Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, DIMETHYL SULFOXIDE, ...
著者Stout, C.D.
登録日2009-10-28
公開日2010-02-23
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
4E43
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HIV PROTEASE (PR) DIMER WITH ACETATE IN EXO SITE AND PEPTIDE IN ACTIVE SITE
分子名称:Protease, Random peptide, DIMETHYL SULFOXIDE, ...
著者Stout, C.D.
登録日2012-03-11
公開日2012-05-30
最終更新日2012-06-06
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
5KU9
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CRYSTAL STRUCTURE OF MCL1 WITH COMPOUND 1
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide
著者Ferguson, A.D.
登録日2016-07-13
公開日2017-01-11
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MES
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Heavy Chain, Light Chain, ...
著者Hargreaves, D.
登録日2016-11-16
公開日2017-01-18
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MEV
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21
分子名称:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Fab Heavy Chain, Fab Light Chain, ...
著者Hargreaves, D.
登録日2016-11-16
公開日2017-01-18
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
5UIQ
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CRYSTAL STRUCTURE OF IRAK4 IN COMPLEX WITH COMPOUND 9
分子名称:Interleukin-1 receptor-associated kinase 4, 2-[(propan-2-yl)oxy]benzamide
著者Han, S., Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIR
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CRYSTAL STRUCTURE OF IRAK4 IN COMPLEX WITH COMPOUND 11
分子名称:Interleukin-1 receptor-associated kinase 4, 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
著者Han, S., Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIS
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CRYSTAL STRUCTURE OF IRAK4 IN COMPLEX WITH COMPOUND 12
分子名称:Interleukin-1 receptor-associated kinase 4, 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
著者Han, S., Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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