4PTC
 
 | | Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b | | Descriptor: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | | Deposit date: | 2014-03-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.711 Å) | | Cite: | 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
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5KQF
 | | (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 | | Descriptor: | (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 | | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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5KR8
 | | (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 | | Descriptor: | (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 | | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.118 Å) | | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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4DYA
 | | Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885986 Ligand Bound | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2012-02-28 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | To be determined
To be Published
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4DYP
 | | Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-831780 Ligand Bound | | Descriptor: | Nucleocapsid protein, [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone | | Authors: | 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. | | Deposit date: | 2012-02-29 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | To be determined
To be Published
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4DYN
 | | Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885838 Ligand Bound | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2012-02-29 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | To be determined
To be Published
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4DYB
 | | Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-883559 Ligand Bound | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2012-02-28 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | To be determined
To be Published
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4DYT
 | | Crystal Structure of WSN/A Influenza Nucleoprotein with Three Mutations (E53D, Y289H, Y313V) | | Descriptor: | Nucleocapsid protein | | Authors: | 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. | | Deposit date: | 2012-02-29 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | To be determined
To be Published
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5ENM
 | | Compound 10 | | Descriptor: | (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, ... | | Authors: | Lewis, H.A. | | Deposit date: | 2015-11-09 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 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
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5ENK
 | | Compound 18 | | Descriptor: | (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, ... | | Authors: | Lewis, H.A. | | Deposit date: | 2015-11-09 | | Release date: | 2016-07-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | 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
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8DJE
 | | 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 | | Descriptor: | (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-06-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.374 Å) | | Cite: | 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
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8DJC
 | | 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 | | Descriptor: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-06-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.463 Å) | | Cite: | 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
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1EC6
 | | CRYSTAL STRUCTURE OF NOVA-2 KH3 K-HOMOLOGY RNA-BINDING DOMAIN BOUND TO 20-MER RNA HAIRPIN | | Descriptor: | 20-MER RNA HAIRPIN, RNA-BINDING PROTEIN NOVA-2 | | Authors: | Lewis, H.A, Musunuru, K, Jensen, K.B, Edo, C, Chen, H. | | Deposit date: | 2000-01-25 | | Release date: | 2000-02-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sequence-specific RNA binding by a Nova KH domain: implications for paraneoplastic disease and the fragile X syndrome.
Cell(Cambridge,Mass.), 100, 2000
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1DTJ
 | | CRYSTAL STRUCTURE OF NOVA-2 KH3 K-HOMOLOGY RNA-BINDING DOMAIN | | Descriptor: | RNA-BINDING NEUROONCOLOGICAL VENTRAL ANTIGEN 2 | | Authors: | Lewis, H.A, Chen, H, Edo, C, Buckanovich, R.J, Yang, Y.Y.L, Musunuru, K, Zhong, R, Darnell, R.B, Burley, S.K. | | Deposit date: | 2000-01-12 | | Release date: | 2000-02-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of Nova-1 and Nova-2 K-homology RNA-binding domains.
Structure Fold.Des., 7, 1999
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1DT4
 | | CRYSTAL STRUCTURE OF NOVA-1 KH3 K-HOMOLOGY RNA-BINDING DOMAIN | | Descriptor: | NEURO-ONCOLOGICAL VENTRAL ANTIGEN 1 | | Authors: | Lewis, H.A, Chen, H, Edo, C, Buckanovich, R.J, Yang, Y.Y.L. | | Deposit date: | 2000-01-11 | | Release date: | 2000-02-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of Nova-1 and Nova-2 K-homology RNA-binding domains.
Structure Fold.Des., 7, 1999
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1Q3H
 | | mouse CFTR NBD1 with AMP.PNP | | Descriptor: | ACETIC ACID, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, ... | | Authors: | Lewis, H.A, Buchanan, S.G, Burley, S.K, Conners, K, Dickey, M, Dorwart, M, Fowler, R, Gao, X, Guggino, W.B, Hendrickson, W.A. | | Deposit date: | 2003-07-29 | | Release date: | 2003-12-09 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of nucleotide-binding domain 1 of the cystic fibrosis transmembrane conductance regulator.
Embo J., 23, 2004
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1XMJ
 | | Crystal structure of human deltaF508 human NBD1 domain with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | 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 | | Deposit date: | 2004-10-02 | | Release date: | 2004-11-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 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
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1XMI
 | | Crystal structure of human F508A NBD1 domain with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | 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 | | Deposit date: | 2004-10-02 | | Release date: | 2004-11-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 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
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2PZF
 | | Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer with delta F508 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-18 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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3TG6
 | | Crystal Structure of Influenza A Virus nucleoprotein with Ligand | | Descriptor: | Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone | | Authors: | Pearce, B.C, Lewis, H.A, McDonnell, P.A, Steinbacher, S, Kiefersauer, R, Mortl, M, Maskos, K, Edavettal, S, Baldwin, E.T, Langley, D.R. | | Deposit date: | 2011-08-17 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Biophysical and Structural Characterization of a Novel Class of Influenza Virus Inhibitors
To be Published
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3GD7
 | | Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP) | | Descriptor: | Fusion complex of Cystic fibrosis transmembrane conductance regulator, residues 1193-1427 and Maltose/maltodextrin import ATP-binding protein malK, residues 219-371, ... | | Authors: | Atwell, S, Antonysamy, S, Conners, K, Emtage, S, Gheyi, T, Lewis, H.A, Lu, F, Sauder, J.M, Wasserman, S.R, Zhao, X. | | Deposit date: | 2009-02-23 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP)
To be Published
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2PZG
 | | Minimal human CFTR first nucleotide binding domain as a monomer | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, GLYCEROL, ... | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-18 | | Release date: | 2007-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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2PZE
 | | Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-17 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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3RO5
 | | Crystal structure of influenza A virus nucleoprotein with ligand | | Descriptor: | Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone | | Authors: | Pearce, B.C, Edavettal, S, McDonnell, P.A, Lewis, H.A, Steinbacher, S, Baldwin, E.T, Langley, D.R, Maskos, K, Mortl, M, Kiefersauer, R. | | Deposit date: | 2011-04-25 | | Release date: | 2011-09-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers.
Proc.Natl.Acad.Sci.USA, 108, 2011
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8FUR
 | | Crystal structure of human IDO1 with compound 11 | | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea | | Authors: | Critton, D.A, Lewis, H.A. | | Deposit date: | 2023-01-18 | | Release date: | 2023-04-26 | | Last modified: | 2023-05-03 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Synthesis and biological evaluation of biaryl alkyl ethers as inhibitors of IDO1.
Bioorg.Med.Chem.Lett., 88, 2023
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