Author results

1AKP
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SEQUENTIAL 1H,13C AND 15N NMR ASSIGNMENTS AND SOLUTION CONFORMATION OF APOKEDARCIDIN
Descriptor:APOKEDARCIDIN
Authors:Constantine, K.L., Colson, K.L., Wittekind, M., Friedrichs, M.S., Zein, N., Tuttle, J., Langley, D.R., Leet, J.E., Schroeder, D.R., Lam, K.S., Farmer II, B.T., Metzler, W.J., Bruccoleri, R.E., Mueller, L.
Deposit date:1994-06-20
Release date:1994-08-31
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Sequential 1H, 13C, and 15N NMR assignments and solution conformation of apokedarcidin.
Biochemistry, 33, 1994
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
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
4CL1
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THE CRYSTAL STRUCTURE OF NS5A DOMAIN 1 FROM GENOTYPE 1A REVEALS NEW CLUES TO THE MECHANISM OF ACTION FOR DIMERIC HCV INHIBITORS
Descriptor:NON-STRUCTURAL PROTEIN 5A, ZINC ION, SULFATE ION
Authors:Lambert, S.M., Langley, D.R., Garnett, J.A., Angell, R., Hedgethorne, K., Meanwell, N.A., Matthews, S.J.
Deposit date:2014-01-10
Release date:2014-04-02
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:The Crystal Structure of Ns5A Domain 1 from Genotype 1A Reveals New Clues to the Mechanism of Action for Dimeric Hcv Inhibitors.
Protein Sci., 23, 2014
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
2FXD
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X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE IRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632)
Descriptor:pol protein, SULFATE ION, ACETATE ION, ...
Authors:Klei, H.E., Sheriff, S.
Deposit date:2006-02-04
Release date:2007-02-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
2FXE
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X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE CRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632)
Descriptor:pol protein, SULFATE ION, ACETATE ION, ...
Authors:Sheriff, S., Klei, H.E.
Deposit date:2006-02-05
Release date:2007-02-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
2OJ9
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STRUCTURE OF IGF-1R KINASE DOMAIN COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR
Descriptor:Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen), 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
Authors:Sack, J.S., Jacobson, B.L.
Deposit date:2007-01-12
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Bioorg.Med.Chem.Lett., 17, 2007
3I81
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CRYSTAL STRUCTURE OF INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR (IGF-1R-WT) COMPLEX WITH BMS-754807 [1-(4-((5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO)PYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)-N-(6-FLUORO-3-PYRIDINYL)-2-METHYL-L-PROLINAMIDE]
Descriptor:Insulin-like growth factor 1 receptor, 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide
Authors:Sack, J.S.
Deposit date:2009-07-09
Release date:2009-12-22
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
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
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
5U7M
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CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-378806 IN COMPLEX WITH HUMAN ANTIBODIES PGT122 AND 35O22 AT 3.8 ANGSTROM
Descriptor:Envelope glycoprotein gp160, 35O22 FAB HEAVY CHAIN, 35O22 FAB LIGHT CHAIN, ...
Authors:Pancera, M., Lai, Y.-T., Kwong, P.D.
Deposit date:2016-12-12
Release date:2017-08-30
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (3.025 Å)
Cite:Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529.
Nat. Chem. Biol., 13, 2017
5U7O
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CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-626529 IN COMPLEX WITH HUMAN ANTIBODIES PGT122 AND 35O22 AT 3.8 ANGSTROM
Descriptor:Envelope glycoprotein gp160, 35O22 FAB HEAVY CHAIN, 35O22 FAB LIGHT CHAIN, ...
Authors:Pancera, M., Lai, Y.-T., Kwong, P.D.
Deposit date:2016-12-12
Release date:2017-08-30
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.031 Å)
Cite:Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529.
Nat. Chem. Biol., 13, 2017
6MTJ
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CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-378806 IN COMPLEX WITH HUMAN ANTIBODIES 3H109L AND 35O22 AT 2.9 ANGSTROM
Descriptor:Envelope glycoprotein gp160, 35O22 scFv heavy chain portion, 35O22 scFv light chain portion, ...
Authors:Lai, Y.-T., Kwong, P.D.
Deposit date:2018-10-19
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.336 Å)
Cite:Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Nat Commun, 10, 2019
6MTN
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CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR COMPOUND 484 IN COMPLEX WITH HUMAN ANTIBODIES 3H109L AND 35O22 AT 3.0 ANGSTROM
Descriptor:Envelope glycoprotein gp160, 35O22 scFv heavy chain portion, 35O22 scFv light chain portion, ...
Authors:Lai, Y.-T., Kwong, P.D.
Deposit date:2018-10-20
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Nat Commun, 10, 2019
6MU6
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CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-814508 IN COMPLEX WITH HUMAN ANTIBODIES 3H109L AND 35O22 AT 3.2 ANGSTROM
Descriptor:Envelope glycoprotein gp160, 35O22 scFv heavy chain portion, 35O22 scFv light chain portion, ...
Authors:Lai, Y.-T., Kwong, P.D.
Deposit date:2018-10-22
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.551 Å)
Cite:Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Nat Commun, 10, 2019
6MU7
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CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-818251 IN COMPLEX WITH HUMAN ANTIBODIES 3H109L AND 35O22 AT 3.1 ANGSTROM
Descriptor:Envelope glycoprotein gp160, 35O22 scFv heavy chain portion, 35O22 scFv light chain portion, ...
Authors:Lai, Y.-T., Kwong, P.D.
Deposit date:2018-10-22
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Nat Commun, 10, 2019
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