Author results

3RTP
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DESIGN AND SYNTHESIS OF BRAIN PENETRANT SELECTIVE JNK INHIBITORS WITH IMPROVED PHARMACOKINETIC PROPERTIES FOR THE PREVENTION OF NEURODEGENERATION
Descriptor:Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Authors:Bowers, S., Truong, A.P., Neitz, R.J., Hom, R.K., Sealy, J.M., Probst, G.D., Quincy, Q., Peterson, B., Chan, W., Galemmo Jr., R.A., Konradi, A.W., Sham, H.L., Pan, H., Lin, M., Yao, N., Artis, D.R., Zhang, H., Chen, L., Dryer, M., Samant, B., Zmolek, W., Wong, K., Lorentzen, C., Goldbach, E., Tonn, G., Quinn, K.P., Sauer, J., Wright, S., Powell, K., Ruslim, L., Ren, Z., Bard, F., Yednock, T.A., Griswold-Prenne, I.
Deposit date:2011-05-03
Release date:2013-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
4P6W
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CRYSTAL STRUCTURE OF MOMETASONE FUROATE-BOUND GLUCOCORTICOID RECEPTOR LIGAND BINDING DOMAIN
Descriptor:Glucocorticoid receptor, Nuclear receptor coactivator 2, MOMETASONE FUROATE
Authors:He, Y., Zhou, X.E., Tolbert, W.D., Powell, K., Melcher, K., Xu, H.E.
Deposit date:2014-03-25
Release date:2014-04-16
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Structures and mechanism for the design of highly potent glucocorticoids.
Cell Res., 24, 2014
4P6X
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CRYSTAL STRUCTURE OF CORTISOL-BOUND GLUCOCORTICOID RECEPTOR LIGAND BINDING DOMAIN
Descriptor:Glucocorticoid receptor, Nuclear receptor coactivator 2, (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione
Authors:He, Y., Zhou, X.E., Tolbert, W.D., Powell, K., Melcher, K., Xu, H.E.
Deposit date:2014-03-25
Release date:2014-04-16
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures and mechanism for the design of highly potent glucocorticoids.
Cell Res., 24, 2014
5TWO
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PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA LIGAND BINDING DOMAIN IN COMPLEX WITH A NOVEL SELECTIVELY PPAR GAMMA-MODULATING LIGAND VSP-51
Descriptor:Peroxisome proliferator-activated receptor gamma, PRO-SER-LEU-LEU-LYS-LYS-LEU-LEU-LEU-ALA-PRO, N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
Authors:Yi, W., Shi, J., Zhao, G., Zhou, X.E., Suino-Powell, K., Melcher, K., Xu, H.E.
Deposit date:2016-11-14
Release date:2017-02-08
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.927 Å)
Cite:Identification of a novel selective PPAR gamma ligand with a unique binding mode and improved therapeutic profile in vitro.
Sci Rep, 7, 2017
3GYT
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NUCLEAR RECEPTOR DAF-12 FROM PARASITIC NEMATODE STRONGYLOIDES STERCORALIS IN COMPLEX WITH ITS PHYSIOLOGICAL LIGAND DAFACHRONIC ACID DELTA 4
Descriptor:Nuclear hormone receptor of the steroid/thyroid hormone receptors superfamily, SRC1, (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
Authors:Zhou, X.E., Wang, Z., Suino-Powell, K., Motola, D.L., Conneely, A., Ogata, C., Sharma, K.K., Auchus, R.J., Kliewer, S.A., Xu, H.E., Mangelsdorf, D.J.
Deposit date:2009-04-05
Release date:2009-07-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of the nuclear receptor DAF-12 as a therapeutic target in parasitic nematodes.
Proc.Natl.Acad.Sci.USA, 106, 2009
3GYU
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NUCLEAR RECEPTOR DAF-12 FROM PARASITIC NEMATODE STRONGYLOIDES STERCORALIS IN COMPLEX WITH ITS PHYSIOLOGICAL LIGAND DAFACHRONIC ACID DELTA 7
Descriptor:Nuclear hormone receptor of the steroid/thyroid hormone receptors superfamily, SRC1, (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
Authors:Zhou, X.E., Wang, Z., Suino-Powell, K., Motola, D.L., Conneely, A., Ogata, C., Sharma, K.K., Auchus, R.J., Kliewer, S.A., Xu, H.E., Mangelsdorf, D.J.
Deposit date:2009-04-05
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of the nuclear receptor DAF-12 as a therapeutic target in parasitic nematodes.
Proc.Natl.Acad.Sci.USA, 106, 2009
3PTG
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DESIGN AND SYNTHESIS OF A NOVEL, ORALLY EFFICACIOUS TRI-SUBSTITUTED THIOPHENE BASED JNK INHIBITOR
Descriptor:Mitogen-activated protein kinase 10, C-Jun-amino-terminal kinase-interacting protein 1, N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Authors:Bowers, S., Truong, A.P., Neitz, J., Neitzel, M., Probst, G.D., Hom, R.K., Konradi, A.W., Sham, H.L., Toth, G., Pan, H., Yao, N., Artis, D.R., Brigham, E.F., Quinn, K.P., Sauer, J., Powell, K., Ruslim, L., Bard, F., Yednock, T.A., Griswold-Prenner, I.
Deposit date:2010-12-02
Release date:2011-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
3OXI
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DESIGN AND SYNTHESIS OF DISUBSTITUTED THIOPHENE AND THIAZOLE BASED INHIBITORS OF JNK FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES
Descriptor:Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 8 interacting protein 1, methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
Authors:Hom, R.K., Bowers, S., Sealy, J., Truong, A., Probst, G.D., Neitzel, M., Neitz, J., Fang, L., Brogley, L., Wu, J., Konradi, A.W., Sham, H., Toth, G., Pan, H., Yao, N., Artis, D.R.
Deposit date:2010-09-21
Release date:2011-05-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK.
Bioorg.Med.Chem.Lett., 20, 2010
3OY1
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HIGHLY SELECTIVE C-JUN N-TERMINAL KINASE (JNK) 2 AND 3 INHIBITORS WITH IN VITRO CNS-LIKE PHARMACOKINETIC PROPERTIES
Descriptor:Mitogen-activated protein kinase 10, 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Authors:Probst, G.D., Bowers, S., Sealy, J.M., Truong, A., Neitz, J., Hom, R.K., Galemmo Jr., R.A., Konradi, A.W., Sham, H.L., Quincy, D., Pan, H., Yao, N.
Deposit date:2010-09-22
Release date:2011-08-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
6BD4
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CRYSTAL STRUCTURE OF HUMAN APO-FRIZZLED4 RECEPTOR
Descriptor:Frizzled-4/Rubredoxin chimeric protein, ZINC ION, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ...
Authors:Yang, S., Wu, Y., Pu, M., Chen, Y., Dong, S., Guo, Y., Han, G.Y., Stevens, R.C., Zhao, S., Xu, F.
Deposit date:2017-10-21
Release date:2018-08-22
Last modified:2018-09-12
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of the Frizzled 4 receptor in a ligand-free state.
Nature, 560, 2018
3BQD
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DOUBLING THE SIZE OF THE GLUCOCORTICOID RECEPTOR LIGAND BINDING POCKET BY DEACYLCORTIVAZOL
Descriptor:Glucocorticoid receptor, Nuclear receptor coactivator 1, 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone
Authors:Xu, H.E.
Deposit date:2007-12-20
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Doubling the size of the glucocorticoid receptor ligand binding pocket by deacylcortivazol.
Mol.Cell.Biol., 28, 2008
3CJW
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CRYSTAL STRUCTURE OF THE HUMAN COUP-TFII LIGAND BINDING DOMAIN
Descriptor:COUP transcription factor 2
Authors:Kruse, S.W., Reynolds, R., Vonrhein, C., Xu, H.E.
Deposit date:2008-03-14
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Identification of COUP-TFII Orphan Nuclear Receptor as a Retinoic Acid-Activated Receptor.
Plos Biol., 6, 2008
3CS8
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STRUCTURAL AND BIOCHEMICAL BASIS FOR THE BINDING SELECTIVITY OF PPARG TO PGC-1A
Descriptor:Peroxisome proliferator-activated receptor gamma, PGC-1alfa peptide, SULFATE ION, ...
Authors:Li, Y., Martynowski, D.
Deposit date:2008-04-09
Release date:2008-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and biochemical basis for the binding selectivity of peroxisome proliferator-activated receptor gamma to PGC-1alpha.
J.Biol.Chem., 283, 2008
3CWD
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MOLECULAR RECOGNITION OF NITRO-FATTY ACIDS BY PPAR GAMMA
Descriptor:Peroxisome proliferator-activated receptor gamma, SRC1-2 PEPTIDE, (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid, ...
Authors:Martynowski, D., Li, Y.
Deposit date:2008-04-21
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular recognition of nitrated fatty acids by PPAR gamma.
Nat.Struct.Mol.Biol., 15, 2008
3EHS
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CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CORTICOTROPIN RELEASING FACTOR RECEPTOR TYPE 1 (CRFR1)
Descriptor:fusion protein of CRFR1 extracellular domain and MBP, MALTOSE
Authors:Pioszak, A.A., Xu, H.E.
Deposit date:2008-09-14
Release date:2008-09-30
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Molecular Recognition of Corticotropin-releasing Factor by Its G-protein-coupled Receptor CRFR1.
J.Biol.Chem., 283, 2008
3EHT
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CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CORTICOTROPIN RELEASING FACTOR RECEPTOR TYPE 1 (CRFR1) IN COMPLEX WITH CRF
Descriptor:FUSION PROTEIN OF CRFR1 EXTRACELLULAR DOMAIN AND MBP, Corticoliberin, MALTOSE
Authors:Pioszak, A.A., Xu, H.E.
Deposit date:2008-09-14
Release date:2008-09-30
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Molecular Recognition of Corticotropin-releasing Factor by Its G-protein-coupled Receptor CRFR1.
J.Biol.Chem., 283, 2008
3EHU
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CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CORTICOTROPIN RELEASING FACTOR RECEPTOR TYPE 1 (CRFR1) IN COMPLEX WITH CRF
Descriptor:FUSION PROTEIN OF CRFR1 EXTRACELLULAR DOMAIN AND MBP, Corticoliberin, CALCIUM ION, ...
Authors:Pioszak, A.A., Xu, H.E.
Deposit date:2008-09-14
Release date:2008-09-30
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Molecular Recognition of Corticotropin-releasing Factor by Its G-protein-coupled Receptor CRFR1.
J.Biol.Chem., 283, 2008