Author results

2V00
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X-RAY CRYSTAL STRUCTURE OF ENDOTHIAPEPSIN COMPLEXED WITH COMPOUND 1
Descriptor:ENDOTHIAPEPSIN, GLYCEROL, ACETATE ION, ...
Authors:Geschwindner, S., Olsson, L.L., Deinum, J., Albert, J.S., Edwards, P.D., De Beer, T., Folmer, R.H.A.
Deposit date:2007-05-03
Release date:2007-12-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation.
J.Med.Chem., 50, 2007
4AJM
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DEVELOPMENT OF A PLATE-BASED OPTICAL BIOSENSOR METHODOLOGY TO IDENTIFY PDE10 FRAGMENT INHIBITORS
Descriptor:CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ZINC ION, ...
Authors:Geschwindner, S., Johansson, P., Spadola, L., Akerud, T., Back, E., Hillertz, P., Horsefeld, R., Scott, C., Spear, N., Tian, G., Tigerstrom, A., Aharony, D., Albert, J.S.
Deposit date:2012-02-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Development of a Plate-Based Optical Biosensor Methodology to Identify Pde10 Fragment Inhibitors
To be Published
2VA5
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 8C
Descriptor:BETA-SECRETASE 1 ., IODIDE ION, 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
Authors:Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L., Patel, S., Spear, N., Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA6
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 24
Descriptor:BETA SECRETASE 1, IODIDE ION, (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
Authors:Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L.L., Patel, S., Spear, N., Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA7
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 27
Descriptor:BETA-SECRETASE 1 ., IODIDE ION, (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
Authors:Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L.L., Patel, S., Spear, N., Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
1M61
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CRYSTAL STRUCTURE OF THE APO SH2 DOMAINS OF ZAP-70
Descriptor:TYROSINE-PROTEIN KINASE ZAP-70, PHOSPHATE ION
Authors:Folmer, R.H.A., Geschwindner, S., Xue, Y.
Deposit date:2002-07-11
Release date:2003-07-15
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure and NMR studies of the apo SH2 domains of ZAP-70: two bikes rather than a tandem
Biochemistry, 41, 2002
4AJD
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IDENTIFICATION AND STRUCTURAL CHARACTERIZATION OF PDE10 FRAGMENT INHIBITORS
Descriptor:CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, PDE10, ...
Authors:Johansson, P., Albert, J.S., Spadola, L., Akerud, T., Back, E., Hillertz, P., Horsefeld, R., Scott, C., Spear, N., Tian, G., Tigerstrom, A., Aharony, D., Geschwindner, S.
Deposit date:2012-02-16
Release date:2013-03-06
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification and Structural Characterization of Pde10 Fragment Inhibitors
To be Published
4AJF
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IDENTIFICATION AND STRUCTURAL CHARACTERIZATION OF PDE10 FRAGMENT INHIBITORS
Descriptor:CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ZINC ION, ...
Authors:Johansson, P., Albert, J.S., Spadola, L., Akerud, T., Back, E., Hillertz, P., Horsefeld, R., Scott, C., Spear, N., Tian, G., Tigerstrom, A., Aharony, D., Geschwindner, S.
Deposit date:2012-02-16
Release date:2013-03-06
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification and Structural Characterization of Pde10 Fragment Inhibitors
To be Published
4AJG
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IDENTIFICATION AND STRUCTURAL CHARACTERIZATION OF PDE10 FRAGMENT INHIBITORS
Descriptor:CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ZINC ION, ...
Authors:Johansson, P., Albert, J.S., Spadola, L., Akerud, T., Back, E., Hillertz, P., Horsefeld, R., Scott, C., Spear, N., Tian, G., Tigerstrom, A., Aharony, D., Geschwindner, S.
Deposit date:2012-02-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification and Structural Characterization of Pde10 Fragment Inhibitors
To be Published
4AL0
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CRYSTAL STRUCTURE OF HUMAN PS-1
Descriptor:PROSTAGLANDIN E SYNTHASE, GLUTATHIONE, PALMITIC ACID, ...
Authors:Sjogren, T., Nord, J., Ek, M., Johansson, P., Liu, G., Geschwindner, S.
Deposit date:2012-02-29
Release date:2013-02-06
Last modified:2013-03-20
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Crystal Structure of Microsomal Prostaglandin E2 Synthase Provides Insight Into Diversity in the Mapeg Superfamily.
Proc.Natl.Acad.Sci.USA, 110, 2013
4AL1
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CRYSTAL STRUCTURE OF HUMAN PS-1 GSH-ANALOG COMPLEX
Descriptor:PROSTAGLANDIN E SYNTHASE, B-OCTYLGLUCOSIDE, PALMITIC ACID, ...
Authors:Sjogren, T., Nord, J., Ek, M., Johansson, P., Liu, G., Geschwindner, S.
Deposit date:2012-02-29
Release date:2013-02-06
Last modified:2013-04-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure of Microsomal Prostaglandin E2 Synthase Provides Insight Into Diversity in the Mapeg Superfamily.
Proc.Natl.Acad.Sci.USA, 110, 2013
4AQH
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PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH THE INHIBITOR AZ3976
Descriptor:PLASMINOGEN ACTIVATOR INHIBITOR 1, TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE
Authors:Fjellstrom, O., Deinum, J., Sjogren, T., Johansson, C., Geschwindner, S., Nerme, V., Legnehed, A., McPheat, J., Olsson, K., Bodin, C., Gustafsson, D.
Deposit date:2012-04-17
Release date:2012-11-28
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Characterization of a Small Molecule Inhibitor of Plasminogen Activator Inhibitor Type 1 that Accelerates the Transition Into the Latent Conformation
J.Biol.Chem., 288, 2013
4AU8
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CRYSTAL STRUCTURE OF COMPOUND 4A IN COMPLEX WITH CDK5, SHOWING AN UNUSUAL BINDING MODE TO THE HINGE REGION VIA A WATER MOLECULE
Descriptor:CYCLIN-DEPENDENT KINASE 5, SULFATE ION, 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide, ...
Authors:Malmstrom, J., Viklund, J., Slivo, C., Costa, A., Maudet, M., Sandelin, C., Hiller, G., Olsson, L.L., Aagaard, A., Geschwindner, S., Xue, Y., Vasange, M.
Deposit date:2012-05-14
Release date:2013-03-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and Structure-Activity Relationship of 4-(1,3-Benzothiazol-2-Yl)-Thiophene-2-Sulfonamides as Cyclin-Dependent Kinase 5 (Cdk5)/P25 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
5NDD
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN COMPLEX WITH AZ8838 AT 2.8 ANGSTROM RESOLUTION
Descriptor:Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, SODIUM ION, ...
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-08
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (2.801 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NDZ
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN COMPLEX WITH AZ3451 AT 3.6 ANGSTROM RESOLUTION
Descriptor:Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, SODIUM ION
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-09
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NJ6
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN TERNARY COMPLEX WITH FAB3949 AND AZ7188 AT 4.0 ANGSTROM RESOLUTION
Descriptor:Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, Fab3949 H, Fab3949 L
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-28
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (4 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5MWP
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THE STRUCTURE OF MR IN COMPLEX WITH AZD9977.
Descriptor:Mineralocorticoid receptor, NCOA1 peptide, 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
Authors:Edman, K., Aagaard, A., Backstrom, S.
Deposit date:2017-01-19
Release date:2018-03-07
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
5MWY
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THE STRUCTURE OF MR IN COMPLEX WITH EPLERENONE.
Descriptor:Mineralocorticoid receptor, NCOA1, eplerenone
Authors:Edman, K., Aagaard, A., Backstrom, S.
Deposit date:2017-01-20
Release date:2018-03-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
4UDA
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MR IN COMPLEX WITH DEXAMETHASONE
Descriptor:MINERALOCORTICOID RECEPTOR, NUCLEAR RECEPTOR COACTIVATOR 1, GLYCEROL, ...
Authors:Edman, K., Hogner, A., Hussein, A., Bjursell, M., Aagaard, A., Backstrom, S., Bodin, C., Wissler, L., Jellesmark-Jensen, T., Cavallin, A., Karlsson, U., Nilsson, E., Lecina, D., Takahashi, R., Grebner, C., Lepisto, M., Guallar, V.
Deposit date:2014-12-09
Release date:2015-11-25
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
4UDB
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MR IN COMPLEX WITH DESISOBUTYRYLCICLESONIDE
Descriptor:MINERALOCORTICOID RECEPTOR, NUCLEAR RECEPTOR COACTIVATOR 1, DIMETHYL SULFOXIDE, ...
Authors:Edman, K., Hogner, A., Hussein, A., Aagaard, A., Backstrom, S., Bodin, C., Wissler, L., JellesmarkJensen, T., Cavallin, A., Nilsson, E., Lepisto, M., Guallar, V.
Deposit date:2014-12-09
Release date:2015-11-25
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
4UDC
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GR IN COMPLEX WITH DEXAMETHASONE
Descriptor:GLUCOCORTICOID RECEPTOR, NUCLEAR RECEPTOR COACTIVATOR 2, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ...
Authors:Edman, K., Hogner, A., Hussein, A., Bjursell, M., Aagaard, A., Backstrom, S., Bodin, C., Wissler, L., Jellesmark-Jensen, T., Cavallin, A., Karlsson, U., Nilsson, E., Lecina, D., Takahashi, R., Grebner, C., Lepisto, M., Guallar, V.
Deposit date:2014-12-09
Release date:2015-11-25
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
4UDD
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GR IN COMPLEX WITH DESISOBUTYRYLCICLESONIDE
Descriptor:GLUCOCORTICOID RECEPTOR, NUCLEAR RECEPTOR COACTIVATOR 2, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ...
Authors:Edman, K., Hogner, A., Hussein, A., Bjursell, M., Aagaard, A., Backstrom, S., Bodin, C., Wissler, L., Jellesmark-Jensen, T., Cavallin, A., Karlsson, U., Nilsson, E., Lecina, D., Takahashi, R., Grebner, C., Lepisto, M., Guallar, V.
Deposit date:2014-12-09
Release date:2015-11-25
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Structure, 23, 2015
4BAH
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THROMBIN IN COMPLEX WITH INHIBITOR
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-1, ...
Authors:Xue, Y., Musil, D.
Deposit date:2012-09-14
Release date:2013-01-16
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAK
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THROMBIN IN COMPLEX WITH INHIBITOR
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-1, ...
Authors:Xue, Y., Musil, D.
Deposit date:2012-09-14
Release date:2013-01-16
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAM
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THROMBIN IN COMPLEX WITH INHIBITOR
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-1, ...
Authors:Xue, Y., Musil, D.
Deposit date:2012-09-14
Release date:2013-01-16
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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