Author results

6NCJ
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STRUCTURE OF HIV-1 INTEGRASE WITH POTENT 5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE DERIVATIVES ALLOSTERIC SITE INHIBITORS
Descriptor:Integrase, 1,2-ETHANEDIOL, (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, ...
Authors:Nolte, R.T.
Deposit date:2018-12-11
Release date:2019-01-16
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
6AZU
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HOLO IDO1 CRYSTAL STRUCTURE
Descriptor:Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Lewis, H.A., Yan, C.
Deposit date:2017-09-13
Release date:2018-03-21
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.822 Å)
Cite: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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IDO1/BMS-978587 CRYSTAL STRUCTURE
Descriptor:Indoleamine 2,3-dioxygenase 1, (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Authors:Lewis, H.A.
Deposit date:2017-09-13
Release date:2018-03-21
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.755 Å)
Cite:Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6AZW
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IDO1/FXB-001116 CRYSTAL STRUCTURE
Descriptor:Indoleamine 2,3-dioxygenase 1, (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
Authors:Lewis, H.A., Lammens, A., Steinbacher, S.
Deposit date:2017-09-13
Release date:2018-03-21
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.78 Å)
Cite: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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COMPOUND 10
Descriptor:Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Lewis, H.A.
Deposit date:2015-11-09
Release date:2016-10-05
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
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
Descriptor:Beta-secretase 1, (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
Authors:Lewis, H.A., Wu, Y.J., Rajamani, R., Thompson, L.A.
Deposit date:2016-07-06
Release date:2016-09-07
Last modified:2016-10-05
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
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
Descriptor:Beta-secretase 1, IODIDE ION, (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
Authors:Lewis, H.A., Wu, Y.J., Rajamani, R., Thompson, L.A.
Deposit date:2016-07-07
Release date:2016-09-07
Last modified:2016-10-05
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
5ENK
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COMPOUND 18
Descriptor:Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Lewis, H.A.
Deposit date:2015-11-09
Release date:2016-07-06
Last modified:2016-10-05
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
5F94
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CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH COMPOUND 15: 2-[(CYCLOPROPYLCARBONYL)AMINO]-N-(4-METHOXYPYRIDIN-3-YL)PYRIDINE-4-CARBOXAMIDE
Descriptor:Glycogen synthase kinase-3 beta, 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
Authors:Lewis, H.A., Kish, K., Luo, G., Dubowchick, G.M.
Deposit date:2015-12-09
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
5F95
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CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH COMPOUND 18: 2-[(CYCLOPROPYLCARBONYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIDINE-4-CARBOXAMIDE
Descriptor:Glycogen synthase kinase-3 beta, 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
Authors:Lewis, H.A., Kish, K., Luo, G., Dubowchick, G.M.
Deposit date:2015-12-09
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.525 Å)
Cite:Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
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
Descriptor:Glycogen synthase kinase-3 beta, 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-oxo-4H-1lambda~4~,3-thiazole-5-carboxamide
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:2015-06-10
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
4PTE
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STRUCTURE OF A CARVOXAMIDE COMPOUND (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) TO GSK3B
Descriptor:Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
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:2015-06-10
Method:X-RAY DIFFRACTION (2.033 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
4PTG
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STRUCTURE OF A CARBOXAMINE COMPOUND (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) TO GSK3B
Descriptor:Glycogen synthase kinase-3 beta, 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide
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:2015-06-10
Method:X-RAY DIFFRACTION (2.361 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
4DYA
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CRYSTAL STRUCTURE OF WSN/A INFLUENZA NUCLEOPROTEIN WITH BMS-885986 LIGAND BOUND
Descriptor:Nucleocapsid protein, 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
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
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:To be determined
To be Published
4DYB
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CRYSTAL STRUCTURE OF WSN/A INFLUENZA NUCLEOPROTEIN WITH BMS-883559 LIGAND BOUND
Descriptor:Nucleocapsid protein, 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
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
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:To be determined
To be Published
4DYN
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CRYSTAL STRUCTURE OF WSN/A INFLUENZA NUCLEOPROTEIN WITH BMS-885838 LIGAND BOUND
Descriptor:Nucleocapsid protein, 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
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
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:To be determined
To be Published
4DYP
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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
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:To be determined
To be Published
4DYS
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CRYSTAL STRUCTURE OF APO SWINE FLU INFLUENZA NUCLEOPROTEIN
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
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:To be determined
To be Published
4DYT
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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
Method:X-RAY DIFFRACTION (3 Å)
Cite:To be determined
To be Published
3TG6
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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
Method:X-RAY DIFFRACTION (3 Å)
Cite:Biophysical and Structural Characterization of a Novel Class of Influenza Virus Inhibitors
To be Published
3RO5
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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:2011-09-28
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
3GD7
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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:2018-11-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP)
To be Published
3DK3
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CRYSTAL STRUCTURE OF MUTANT ABL KINASE DOMAIN IN COMPLEX WITH SMALL MOLECULE FRAGMENT
Descriptor:Proto-oncogene tyrosine-protein kinase ABL1, 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide, SULFATE ION
Authors:Lewis, H.A.
Deposit date:2008-06-24
Release date:2008-07-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
To be Published
3DK6
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CRYSTAL STRUCTURE OF MUTANT ABL KINASE DOMAIN IN COMPLEX WITH SMALL MOLECULE FRAGMENT
Descriptor:Proto-oncogene tyrosine-protein kinase ABL1, 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Authors:Lewis, H.A.
Deposit date:2008-06-24
Release date:2008-07-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
To be Published
3DK7
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CRYSTAL STRUCTURE OF MUTANT ABL KINASE DOMAIN IN COMPLEX WITH SMALL MOLECULE FRAGMENT
Descriptor:Proto-oncogene tyrosine-protein kinase ABL1, 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide, SULFATE ION
Authors:Lewis, H.A.
Deposit date:2008-06-24
Release date:2008-07-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
To be Published