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1KAM
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STRUCTURE OF BACILLUS SUBTILIS NICOTINIC ACID MONONUCLEOTIDE ADENYLYL TRANSFERASE
Descriptor:NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE
Authors:Olland, A.M., Underwood, K.W., Czerwinski, R.M., Lo, M.C., Aulabaugh, A., Bard, J., Stahl, M.L., Somers, W.S., Sullivan, F.X., Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
1KAQ
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STRUCTURE OF BACILLUS SUBTILIS NICOTINIC ACID MONONUCLEOTIDE ADENYLYL TRANSFERASE
Descriptor:NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE, NICOTINIC ACID ADENINE DINUCLEOTIDE
Authors:Olland, A.M., Underwood, K.W., Czerwinski, R.M., Lo, M.C., Aulabaugh, A., Bard, J., Stahl, M.L., Somers, W.S., Sullivan, F.X., Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2014-11-19
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
4HCT
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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
2ID5
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CRYSTAL STRUCTURE OF THE LINGO-1 ECTODOMAIN
Descriptor:Leucine rich repeat neuronal 6A, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE
Authors:Mosyak, L., Wood, A., Dwyer, B., Johnson, M., Stahl, M.L., Somers, W.S.
Deposit date:2006-09-14
Release date:2006-09-26
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.698 Å)
Cite:The structure of the Lingo-1 ectodomain, a module implicated in central nervous system repair inhibition.
J.Biol.Chem., 281, 2006
3H0E
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3,4-DIHYDROPYRIMIDO(1,2-A)INDOL-10(2H)-ONES AS POTENT NON-PEPTIDIC INHIBITORS OF CASPASE-3
Descriptor:Caspase-3, (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
Authors:Xu, W.
Deposit date:2009-04-09
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3
Bioorg.Med.Chem., 17, 2009
6DA4
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JAK3 WITH CYANAMIDE CP10
Descriptor:Tyrosine-protein kinase JAK3, (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
Authors:Vajdos, F.F.
Deposit date:2018-05-01
Release date:2018-11-28
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
6DB3
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JAK3 WITH CYANAMIDE CP23
Descriptor:Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
6DB4
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JAK3 WITH CYANAMIDE CP34
Descriptor:Tyrosine-protein kinase JAK3, N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.662 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
6DUD
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JAK3 WITH CYANAMIDE CP12
Descriptor:Tyrosine-protein kinase JAK3, N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2018-06-20
Release date:2018-11-28
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
4M0Y
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 1 [4-(CARBAMOYLAMINO)-1-(NAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Z
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 5 {4-(CARBAMOYLAMINO)-1-(7-METHOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE}
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M12
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 7 [4-(CARBAMOYLAMINO)-1-(7-ETHOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M13
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 8 [4-(CARBAMOYLAMINO)-1-(7-PROPOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M14
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 9 [4-(CARBAMOYLAMINO)-1-[7-(PROPAN-2-YLOXY)NAPHTHALEN-1-YL]-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M15
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 9 [4-(CARBAMOYLAMINO)-1-[7-(PROPAN-2-YLOXY)NAPHTHALEN-1-YL]-1H-PYRAZOLE-3-CARBOXAMIDE] AND ADP
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
5V8O
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DISCOVERY OF A HIGH AFFINITY INHIBITOR OF CGAS
Descriptor:Cyclic GMP-AMP synthase, ZINC ION, 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
Authors:Hall, J.
Deposit date:2017-03-22
Release date:2017-09-27
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
6NAO
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DISCOVERY OF A HIGH AFFINITY INHIBITOR OF CGAS
Descriptor:CYCLIC GMP-AMP SYNTHASE, ZINC ION, (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
Authors:Hall, J.
Deposit date:2018-12-06
Release date:2018-12-19
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
4HCU
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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
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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
4WZI
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CRYSTAL STRUCTURE OF CROSSLINK STABILIZED LONG-FORM PDE4B
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, ZINC ION, SODIUM ION, ...
Authors:Cedervall, P., Pandit, J.
Deposit date:2014-11-19
Release date:2015-03-11
Last modified:2017-05-31
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.
Proc.Natl.Acad.Sci.USA, 112, 2015
4X0F
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CRYSTAL STRUCTURE OF CROSSLINK STABILIZED LONG-FORM PDE4B IN COMPLEX WITH (R)-(-)-ROLIPRAM
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, ZINC ION, IODIDE ION, ...
Authors:Cedervall, P., Pandit, J.
Deposit date:2014-11-21
Release date:2015-03-11
Last modified:2017-05-31
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.
Proc.Natl.Acad.Sci.USA, 112, 2015
5VIL
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 6)
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE
Authors:Jasti, J., Chang, J., Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
5VIO
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 13)
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
Authors:Jasti, J., Chang, J., Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017