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PDB: 51 件
1EC6
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CRYSTAL STRUCTURE OF NOVA-2 KH3 K-HOMOLOGY RNA-BINDING DOMAIN BOUND TO 20-MER RNA HAIRPIN
分子名称: 20-MER RNA HAIRPIN, RNA-BINDING PROTEIN NOVA-2
著者Lewis, H.A, Musunuru, K, Jensen, K.B, Edo, C, Chen, H.
登録日2000-01-25
公開日2000-02-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Sequence-specific RNA binding by a Nova KH domain: implications for paraneoplastic disease and the fragile X syndrome.
Cell(Cambridge,Mass.), 100, 2000
4PTC
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Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b
分子名称: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
登録日2014-03-10
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.711 Å)
主引用文献Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
4PTE
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Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b
分子名称: Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
著者Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
登録日2014-03-10
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.033 Å)
主引用文献Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
4PTG
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Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b
分子名称: 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
登録日2014-03-10
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.361 Å)
主引用文献Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
7UOQ
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BU of 7uoq by Molmil
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID
分子名称: (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-04-13
公開日2022-07-06
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8867 Å)
主引用文献Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
8DJD
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BU of 8djd by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE
分子名称: 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-06-30
公開日2023-03-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.205 Å)
主引用文献Structure-activity relationship (SAR) studies on substituted N-(pyridin-3-yl)-2-amino-isonicotinamides as highly potent and selective glycogen synthase kinase-3 (GSK-3) inhibitors.
Bioorg.Med.Chem.Lett., 81, 2023
5KQF
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(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1
分子名称: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1
著者Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A.
登録日2016-07-06
公開日2016-09-07
最終更新日2016-10-05
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
5KR8
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(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1
分子名称: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION
著者Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A.
登録日2016-07-07
公開日2016-09-07
最終更新日2016-10-05
実験手法X-RAY DIFFRACTION (2.118 Å)
主引用文献Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
8DJE
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BU of 8dje by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE
分子名称: (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-06-30
公開日2023-03-22
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.374 Å)
主引用文献Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
8DJC
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BU of 8djc by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
分子名称: (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-06-30
公開日2023-03-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.463 Å)
主引用文献Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
3DK3
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BU of 3dk3 by Molmil
Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
分子名称: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide, Proto-oncogene tyrosine-protein kinase ABL1, SULFATE ION
著者Lewis, H.A.
登録日2008-06-24
公開日2008-07-29
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
To be Published
3DK6
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BU of 3dk6 by Molmil
Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
分子名称: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide, Proto-oncogene tyrosine-protein kinase ABL1
著者Lewis, H.A.
登録日2008-06-24
公開日2008-07-29
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
To be Published
3DK7
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BU of 3dk7 by Molmil
Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
分子名称: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide, Proto-oncogene tyrosine-protein kinase ABL1, SULFATE ION
著者Lewis, H.A.
登録日2008-06-24
公開日2008-07-29
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
To be Published
6AZW
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BU of 6azw by Molmil
IDO1/FXB-001116 crystal structure
分子名称: (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide, Indoleamine 2,3-dioxygenase 1
著者Lewis, H.A, Lammens, A, Steinbacher, S.
登録日2017-09-13
公開日2018-03-21
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6AZU
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BU of 6azu by Molmil
Holo IDO1 crystal structure
分子名称: Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Lewis, H.A, Yan, C.
登録日2017-09-13
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.822 Å)
主引用文献Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6AZV
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BU of 6azv by Molmil
IDO1/BMS-978587 crystal structure
分子名称: (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid, Indoleamine 2,3-dioxygenase 1
著者Lewis, H.A.
登録日2017-09-13
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.755 Å)
主引用文献Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5ENM
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BU of 5enm by Molmil
Compound 10
分子名称: (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ...
著者Lewis, H.A.
登録日2015-11-09
公開日2016-10-05
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
1XMJ
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BU of 1xmj by Molmil
Crystal structure of human deltaF508 human NBD1 domain with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION
著者Lewis, H.A, Zhao, X, Wang, C, Sauder, J.M, Rooney, I, Noland, B.W, Lorimer, D, Kearins, M.C, Conners, K, Condon, B, Maloney, P.C, Guggino, W.B, Hunt, J.F, Emtage, S, Structural GenomiX
登録日2004-10-02
公開日2004-11-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Impact of the delta-F508 Mutation in First Nucleotide-binding Domain of Human Cystic Fibrosis Transmembrane Conductance Regulator on Domain Folding and Structure
J.Biol.Chem., 280, 2005
1XMI
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BU of 1xmi by Molmil
Crystal structure of human F508A NBD1 domain with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION
著者Lewis, H.A, Zhao, X, Wang, C, Sauder, J.M, Rooney, I, Noland, B.W, Lorimer, D, Kearins, M.C, Conners, K, Condon, B, Maloney, P.C, Guggino, W.B, Hunt, J.F, Emtage, S, Structural GenomiX
登録日2004-10-02
公開日2004-11-09
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Impact of the delta-F508 Mutation in First Nucleotide-binding Domain of Human Cystic Fibrosis Transmembrane Conductance Regulator on Domain Folding and Structure
J.Biol.Chem., 280, 2005
5ENK
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BU of 5enk by Molmil
Compound 18
分子名称: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ...
著者Lewis, H.A.
登録日2015-11-09
公開日2016-07-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
5F95
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BU of 5f95 by Molmil
Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
分子名称: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M.
登録日2015-12-09
公開日2016-02-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.525 Å)
主引用文献Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
5F94
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BU of 5f94 by Molmil
Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
分子名称: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M.
登録日2015-12-09
公開日2016-02-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
4DYB
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BU of 4dyb by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-883559 Ligand Bound
分子名称: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide, Nucleocapsid protein
著者Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
登録日2012-02-28
公開日2013-03-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献To be determined
To be Published
4DYN
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BU of 4dyn by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885838 Ligand Bound
分子名称: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide, Nucleocapsid protein
著者Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
登録日2012-02-29
公開日2013-03-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献To be determined
To be Published
4DYA
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BU of 4dya by Molmil
Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885986 Ligand Bound
分子名称: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide, Nucleocapsid protein
著者Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R.
登録日2012-02-28
公開日2013-03-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献To be determined
To be Published

 

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