Author results

1CDB
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STRUCTURE OF THE GLYCOSYLATED ADHESION DOMAIN OF HUMAN T LYMPHOCYTE GLYCOPROTEIN CD2
Descriptor:CD2
Authors:Wyss, D.F., Withka, J.M., Recny, M.A., Wagner, G.
Deposit date:1993-09-15
Release date:1994-01-31
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structure of the glycosylated adhesion domain of human T lymphocyte glycoprotein CD2.
Structure, 1, 1993
2N08
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NMR STRUCTURE OF A SHORT HYDROPHOBIC 11MER PEPTIDE IN 25 MM SDS SOLUTION
Descriptor:Short hydrophobic peptide with cyclic constraints
Authors:Hoang, H.N., Song, K., Hill, T.A., Derksen, D.R., Edmonds, D.J., Kok, W.M., Limberakis, C., Liras, S., Loria, P.M., Mascitti, V., Mathiowetz, A.M., Mitchell, J.M., Piotrowski, D.W., Price, D.A., Stanton, R.V., Suen, J.Y., Withka, J.M., Griffith, D.A., Fairlie, D.P.
Deposit date:2015-03-04
Release date:2015-04-15
Last modified:2015-05-27
Method:SOLUTION NMR
Cite:Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
2N09
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NMR STRUCTURE OF A SHORT HYDROPHOBIC 11MER PEPTIDE IN DMSO-D6/H2O (1:3) SOLUTION
Descriptor:Short hydrophobic peptide with cyclic constraints
Authors:Hoang, H.N., Song, K., Hill, T.A., Derksen, D.R., Edmonds, D.J., Kok, W.M., Limberakis, C., Liras, S., Loria, P.M., Mascitti, V., Mathiowetz, A.M., Mitchell, J.M., Piotrowski, D.W., Price, D.A., Stanton, R.V., Suen, J.Y., Withka, J.M., Griffith, D.A., Fairlie, D.P.
Deposit date:2015-03-04
Release date:2015-04-15
Last modified:2015-05-27
Method:SOLUTION NMR
Cite:Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
2N0I
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NMR SOLUTION STRUCTURE FOR DI-SULFIDE 11MER PEPTIDE
Descriptor:di-sulfide 11mer peptide
Authors:Hoang, H.N., Song, K., Hill, T.A., Derksen, D.R., Edmonds, D.J., Kok, W.M., Limberakis, C., Liras, S., Loria, P.M., Mascitti, V., Mathiowetz, A.M., Mitchell, J.M., Piotrowski, D.W., Price, D.A., Stanton, R.V., Suen, J.Y., Withka, J.M., Griffith, D.A., Fairlie, D.P.
Deposit date:2015-03-09
Release date:2015-04-15
Last modified:2015-05-27
Method:SOLUTION NMR
Cite:Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
2N0N
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NMR SOLUTION STRUCTURE FOR LACTAM (5,9) 11MER
Descriptor:lactam (5,9) 11mer peptide
Authors:Hoang, H.N., Song, K., Hill, T.A., Derksen, D.R., Edmonds, D.J., Kok, W.M., Limberakis, C., Liras, S., Loria, P.M., Mascitti, V., Mathiowetz, A.M., Mitchell, J.M., Piotrowski, D.W., Price, D.A., Stanton, R.V., Suen, J.Y., Withka, J.M., Griffith, D.A., Fairlie, D.P.
Deposit date:2015-03-10
Release date:2015-04-15
Last modified:2015-05-27
Method:SOLUTION NMR
Cite:Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
3UDH
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 1
Descriptor:Beta-secretase 1, (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDJ
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 5
Descriptor:Beta-secretase 1, methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDK
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 6
Descriptor:Beta-secretase 1, tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDM
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 8
Descriptor:Beta-secretase 1, benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, ZINC ION, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDN
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 9
Descriptor:Beta-secretase 1, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.193 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDP
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 12
Descriptor:Beta-secretase 1, (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDQ
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 13
Descriptor:Beta-secretase 1, (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDR
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 14
Descriptor:Beta-secretase 1, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDY
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 11
Descriptor:Beta-secretase 1, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Deposit date:2011-10-28
Release date:2012-04-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
5HI3
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BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACROCYCLIC IL-17A ANTAGONISTS
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-08-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
5HI4
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BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACROCYCLIC IL-17A ANTAGONISTS
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-08-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
5HI5
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BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACROCYCLIC IL-17A ANTAGONISTS
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, CAT-2000 light chain, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-08-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
4FM7
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 14G
Descriptor:Beta-secretase 1, 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, ZINC ION
Authors:Vajdos, F.F., Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
4FM8
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CRYSTAL STRUCTURE OF BACE WITH COMPOUND 12A
Descriptor:Beta-secretase 1, (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, ZINC ION, ...
Authors:Vajdos, F.F., Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
2MG9
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TRUNCATED EGF-A
Descriptor:Low-density lipoprotein receptor, CALCIUM ION
Authors:Schroeder, C.I., Rosengren, K.
Deposit date:2013-10-30
Release date:2014-04-02
Method:SOLUTION NMR
Cite:Design and Synthesis of Truncated EGF-A Peptides that Restore LDL-R Recycling in the Presence of PCSK9 In Vitro.
Chem.Biol., 21, 2014
4NE9
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PCSK9 IN COMPLEX WITH LDLR PEPTIDE
Descriptor:Proprotein convertase subtilisin/kexin type 9, Low-density lipoprotein receptor, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Liu, S.
Deposit date:2013-10-28
Release date:2014-09-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design and synthesis of truncated EGF-A peptides that restore LDL-R recycling in the presence of PCSK9 in vitro.
Chem.Biol., 21, 2014
4QFG
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STRUCTURE OF AMPK IN COMPLEX WITH STAUROSPORINE INHIBITOR AND IN THE ABSENCE OF A SYNTHETIC ACTIVATOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2014-05-20
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFR
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STRUCTURE OF AMPK IN COMPLEX WITH CL-A769662 ACTIVATOR AND STAUROSPORINE INHIBITOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2014-05-21
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.34 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFS
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STRUCTURE OF AMPK IN COMPLEX WITH BR2-A769662CORE ACTIVATOR AND STAUROSPORINE INHIBITOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2014-05-21
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.55 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
5HHV
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INHIBITING COMPLEX IL-17A AND IL-17RA INTERACTIONS WITH A LINEAR PEPTIDE
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, IL-17A peptide inhibitor, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-06-01
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide.
Sci Rep, 6, 2016
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