Author results

3IYO
  • Download 3iyo
  • View 3iyo
Molmil generated image of 3iyo
CRYO-EM MODEL OF VIRION-SIZED HEV VIRION-SIZED CAPSID
Descriptor:Capsid protein
Authors:Xing, L., Mayazaki, N., Li, T.C., Simons, M.N., Wall, J.S., Moore, M., Wang, C.Y., Takeda, N., Wakita, T., Miyamura, T., Cheng, R.H.
Deposit date:2010-03-19
Release date:2010-08-18
Last modified:2018-07-18
Method:ELECTRON MICROSCOPY (10.5 Å)
Cite:Structural basis for the RNA-dependent assembly pathway of hepatitis E virion-sized particles
J.Biol.Chem., 2010
3EZR
  • Download 3ezr
  • View 3ezr
Molmil generated image of 3ezr
CDK-2 WITH INDAZOLE INHIBITOR 17 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-10-23
Release date:2009-02-03
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
3EZV
  • Download 3ezv
  • View 3ezv
Molmil generated image of 3ezv
CDK-2 WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-10-23
Release date:2009-02-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
3F5X
  • Download 3f5x
  • View 3f5x
Molmil generated image of 3f5x
CDK-2-CYCLIN COMPLEX WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, Cyclin-A2, GLYCEROL, ...
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-11-04
Release date:2009-02-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg.Med.Chem.Lett., 19, 2009
2ZZQ
  • Download 2zzq
  • View 2zzq
Molmil generated image of 2zzq
CRYSTAL STRUCTURE ANALYSIS OF THE HEV CAPSID PROTEIN, PORF2
Descriptor:Protein ORF3, Capsid protein
Authors:Miyazaki, N., Xing, L., Wang, C.-Y., Li, T.-C., Takeda, N., Higashiura, A., Nakagawa, A., Tsukihara, T., Miyamura, T., Cheng, R.H.
Deposit date:2009-02-23
Release date:2010-03-09
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (3.81 Å)
Cite:Role of protein domain-modularity in designating capsid assembly and antigenicity
To be Published
3IYS
  • Download 3iys
  • View 3iys
Molmil generated image of 3iys
HOMOLOGY MODEL OF AVIAN POLYOMAVIRUS ASYMMETRIC UNIT
Descriptor:Major capsid protein VP1
Authors:Shen, P.S., Enderlein, D., Nelson, C.D.S., Carter, W.S., Kawano, M., Xing, L., Swenson, R.D., Olson, N.H., Baker, T.S., Cheng, R.H., Atwood, W.J., Johne, R., Belnap, D.M.
Deposit date:2010-04-19
Release date:2011-01-26
Last modified:2018-07-18
Method:ELECTRON MICROSCOPY (11.3 Å)
Cite:The structure of avian polyomavirus reveals variably sized capsids, non-conserved inter-capsomere interactions, and a possible location of the minor capsid protein VP4.
Virology, 411, 2011
3KF7
  • Download 3kf7
  • View 3kf7
Molmil generated image of 3kf7
CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A TRIAZOLOPYRIMIDINE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Xing, L., Jerome, K.D.
Deposit date:2009-10-27
Release date:2009-12-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.
Bioorg.Med.Chem.Lett., 20, 2010
3ROC
  • Download 3roc
  • View 3roc
Molmil generated image of 3roc
CRYSTAL STRUCTURE OF HUMAN P38 ALPHA COMPLEXED WITH A PYRIMIDINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide, 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Xing, L.
Deposit date:2011-04-25
Release date:2011-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted N-aryl-6-pyrimidinones: A new class of potent, selective, and orally active p38 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
4HCT
  • Download 4hct
  • View 4hct
Molmil generated image of 4hct
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 52
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
Authors:Zapf, C.W., Gerstenberger, B.S., Xing, L., Limburg, D.C., Anderson, D.R., Caspers, N., Han, S., Aulabaugh, A., Kurumbail, R., Shakya, S., Li, X., Spaulding, V., Czerwinski, R.M., Seth, N., Medley, Q.G.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
3HL7
  • Download 3hl7
  • View 3hl7
Molmil generated image of 3hl7
CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH SD-0006
Descriptor:Mitogen-activated protein kinase 14, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Kurumbail, R.G., Stegeman, R.A., Williams, J.M.
Deposit date:2009-05-26
Release date:2009-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3HLL
  • Download 3hll
  • View 3hll
Molmil generated image of 3hll
CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH PH-797804
Descriptor:Mitogen-activated protein kinase 14, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, ...
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-05-27
Release date:2009-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3PDC
  • Download 3pdc
  • View 3pdc
Molmil generated image of 3pdc
CRYSTAL STRUCTURE OF HYDROLASE DOMAIN OF HUMAN SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH A BENZOXAZOLE INHIBITOR
Descriptor:Epoxide hydrolase 2, N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
Authors:Kurumbail, R.G., Williams, J.M.
Deposit date:2010-10-22
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of potent inhibitors of soluble epoxide hydrolase by combinatorial library design and structure-based virtual screening.
J.Med.Chem., 54, 2011
3LBF
  • Download 3lbf
  • View 3lbf
Molmil generated image of 3lbf
CRYSTAL STRUCTURE OF PROTEIN L-ISOASPARTYL METHYLTRANSFERASE FROM ESCHERICHIA COLI
Descriptor:Protein-L-isoaspartate O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, PHOSPHATE ION, ...
Authors:Fang, P., Li, X., Wang, J., Niu, L., Teng, M.
Deposit date:2010-01-08
Release date:2010-09-08
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the protein L-isoaspartyl methyltransferase from Escherichia coli
Cell Biochem.Biophys., 58, 2010
6CN5
  • Download 6cn5
  • View 6cn5
Molmil generated image of 6cn5
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9B IN INVERSE AGONIST CONFORMATION
Descriptor:Nuclear receptor ROR-gamma, 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
6CN6
  • Download 6cn6
  • View 6cn6
Molmil generated image of 6cn6
RORC2 LBD COMPLEXED WITH COMPOUND 34
Descriptor:Nuclear receptor ROR-gamma, 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
3H3C
  • Download 3h3c
  • View 3h3c
Molmil generated image of 3h3c
CRYSTAL STRUCTURE OF PYK2 IN COMPLEX WITH SULFOXIMINE-SUBSTITUTED TRIFLUOROMETHYLPYRIMIDINE ANALOG
Descriptor:Protein tyrosine kinase 2 beta, SULFATE ION, 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
Authors:Han, S., Mistry, A.
Deposit date:2009-04-16
Release date:2009-05-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity.
Bioorg.Med.Chem.Lett., 19, 2009
3HP2
  • Download 3hp2
  • View 3hp2
Molmil generated image of 3hp2
CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIDINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3HP5
  • Download 3hp5
  • View 3hp5
Molmil generated image of 3hp5
CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIMIDOPYRIDAZINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
6DBK
  • Download 6dbk
  • View 6dbk
Molmil generated image of 6dbk
TYK2 WITH COMPOUND 8
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
  • Download 6dbm
  • View 6dbm
Molmil generated image of 6dbm
TYK2 WITH COMPOUND 23
Descriptor:Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
  • Download 6dbn
  • View 6dbn
Molmil generated image of 6dbn
JAK1 WITH COMPOUND 23
Descriptor:Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
4G56
  • Download 4g56
  • View 4g56
Molmil generated image of 4g56
CRYSTAL STRUCTURE OF FULL LENGTH PRMT5/MEP50 COMPLEXES FROM XENOPUS LAEVIS
Descriptor:Hsl7 protein, MGC81050 protein, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Ho, M., Wilczek, C., Bonanno, J., Shechter, D., Almo, S.C., New York Structural Genomics Research Consortium (NYSGRC)
Deposit date:2012-07-17
Release date:2012-10-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure of the arginine methyltransferase PRMT5-MEP50 reveals a mechanism for substrate specificity
Plos One, 8, 2013
4HCU
  • Download 4hcu
  • View 4hcu
Molmil generated image of 4hcu
CRYSTAL STRUCTURE OF ITK IN COMPLEXT WITH COMPOUND 40
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCV
  • Download 4hcv
  • View 4hcv
Molmil generated image of 4hcv
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 53
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
5HI3
  • Download 5hi3
  • View 5hi3
Molmil generated image of 5hi3
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
<12>