Author results

3P72
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STRUCTURE OF PLATELET GLYCOPROTEIN 1B ALPHA WITH A BOUND PEPTIDE INHIBITOR
Descriptor:Platelet glycoprotein Ib alpha chain, OS1 peptide, CHLORIDE ION
Authors:McEwan, P.A., Andrews, R.K., Emsley, J.
Deposit date:2010-10-12
Release date:2010-11-24
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Glycoprotein Ibalpha inhibitor complex structure reveals a combined steric and allosteric mechanism of von Willebrand factor antagonism.
Blood, 114, 2009
3REZ
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GLYCOPROTEIN GPIB VARIANT
Descriptor:Platelet glycoprotein Ib beta chain, Platelet glycoprotein IX, N-ACETYL-D-GLUCOSAMINE, ...
Authors:McEwan, P.A., Yang, W., Carr, K.H., Mo, X., Zheng, X., Li, R., Emsley, J.
Deposit date:2011-04-05
Release date:2012-02-15
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIb beta and a GPIb beta/GPIX chimera
Blood, 118, 2011
3RFE
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CRYSTAL STRUCTURE OF GLYCOPROTEIN GPIB ECTODOMAIN
Descriptor:Platelet glycoprotein Ib beta chain, N-ACETYL-D-GLUCOSAMINE, MAGNESIUM ION, ...
Authors:McEwan, P.A., Yang, W., Carr, K.H., Mo, X., Zheng, X., Li, R., Emsley, J.
Deposit date:2011-04-06
Release date:2011-12-21
Method:X-RAY DIFFRACTION (1.245 Å)
Cite:Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIbbeta and a GPIbbeta/GPIX chimer
Blood, 118, 2011
3P46
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INTEGRIN BINDING COLLAGEN PEPTIDE
Descriptor:Synthetic collagen peptide
Authors:McEwan, P.A., Emsley, J.
Deposit date:2010-10-06
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:End-stapled homo and hetero collagen triple helices: a click chemistry approach.
Chem.Commun.(Camb.), 47, 2011
4PQN
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ITK KINASE DOMAIN WITH COMPOUND GNE-9822
Descriptor:Tyrosine-protein kinase ITK/TSK, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE
Authors:McEwan, P.A., Barker, J.J., Eigenbrot, C.
Deposit date:2014-03-03
Release date:2014-07-02
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
4QD6
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ITK KINASE DOMAIN IN COMPLEX WITH INHIBITOR COMPOUND
Descriptor:Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
Authors:McEwan, P.A., Barker, J.J., Eigenbrot, C.
Deposit date:2014-05-13
Release date:2015-01-14
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Bioorg.Med.Chem.Lett., 24, 2014
4RFM
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ITK KINASE DOMAIN IN COMPLEX WITH COMPOUND 1 N-{1-[(1,1-DIOXO-1-THIAN-2-YL)(PHENYL)METHYL]-1H- PYRAZOL-4-YL}-5,5-DIFLUORO-5A-METHYL-1H,4H,4AH,5H,5AH,6H-CYCLOPROPA[F]INDAZOLE-3-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase ITK/TSK, (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide
Authors:McEwan, P.A., Barker, J.J., Eigenbrot, C.
Deposit date:2014-09-26
Release date:2015-04-29
Last modified:2015-08-26
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
J.Med.Chem., 58, 2015
1XCD
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DIMERIC BOVINE TISSUE-EXTRACTED DECORIN, CRYSTAL FORM 1
Descriptor:Decorin, N-ACETYL-D-GLUCOSAMINE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Scott, P.G., McEwan, P.A., Dodd, C.M., Bergmann, E.M., Bishop, P.N., Bella, J.
Deposit date:2004-09-01
Release date:2004-11-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.Usa, 101, 2004
1XEC
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DIMERIC BOVINE TISSUE-EXTRACTED DECORIN, CRYSTAL FORM 2
Descriptor:Decorin, N-ACETYL-D-GLUCOSAMINE
Authors:Scott, P.G., McEwan, P.A., Dodd, C.M., Bergmann, E.M., Bishop, P.N., Bella, J.
Deposit date:2004-09-09
Release date:2004-11-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.USA, 101, 2004
1XKU
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CRYSTAL STRUCTURE OF THE DIMERIC PROTEIN CORE OF DECORIN, THE ARCHETYPAL SMALL LEUCINE-RICH REPEAT PROTEOGLYCAN
Descriptor:Decorin, N-ACETYL-D-GLUCOSAMINE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Scott, P.G., McEwan, P.A., Dodd, C.M., Bergmann, E.M., Bishop, P.N., Bella, J.
Deposit date:2004-09-29
Release date:2004-11-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.Usa, 101, 2004
2ALE
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CRYSTAL STRUCTURE OF YEAST RNA SPLICING FACTOR SNU13P
Descriptor:NHP2/L7aE family protein YEL026W, MAGNESIUM ION
Authors:Dobbyn, H.C., McEwan, P.A., Bella, J., O'Keefe, R.T.
Deposit date:2005-08-05
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Analysis of pre-mRNA and pre-rRNA processing factor Snu13p structure and mutants.
Biochem.Biophys.Res.Commun., 360, 2007
2F83
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CRYSTAL STRUCTURE AT 2.9 ANGSTROMS RESOLUTION OF HUMAN PLASMA COAGULATION FACTOR XI ZYMOGEN
Descriptor:Coagulation factor XI, N-ACETYL-D-GLUCOSAMINE, PLATINUM (II) ION
Authors:Papagrigoriou, E., McEwan, P.A., Walsh, P.N., Emsley, J.
Deposit date:2005-12-01
Release date:2006-05-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Crystal structure of the factor XI zymogen reveals a pathway for transactivation.
Nat.Struct.Mol.Biol., 13, 2006
2I1U
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MYCOBACTERIUM TUBERCULOSIS THIOREDOXIN C
Descriptor:Thioredoxin
Authors:Hall, G., McEwan, P.A., Emsley, J.
Deposit date:2006-08-15
Release date:2006-12-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of Mycobacterium tuberculosisthioredoxin C.
ACTA CRYSTALLOGR.,SECT.D, 62, 2006
2OWL
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CRYSTAL STRUCTURE OF E. COLI RDGC
Descriptor:Recombination-associated protein rdgC, CALCIUM ION
Authors:Briggs, G.S., McEwan, P.A., Yu, J., Moore, T., Emsley, J., Lloyd, R.G.
Deposit date:2007-02-16
Release date:2007-03-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ring Structure of the Escherichia coli DNA-binding Protein RdgC Associated with Recombination and Replication Fork Repair.
J.Biol.Chem., 282, 2007
4RG8
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STRUCTURAL AND BIOCHEMICAL STUDIES OF A MODERATELY THERMOPHILIC EXONUCLEASE I FROM METHYLOCALDUM SZEGEDIENSE
Descriptor:Exonuclease I, MAGNESIUM ION
Authors:Fei, L., Tian, S., Moysey, R., Misca, M., Barker, J.J., Smith, M.A., McEwan, P.A., Pilka, E.S., Crawley, L., Evans, T., Sun, D.
Deposit date:2014-09-29
Release date:2015-02-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural and Biochemical Studies of a Moderately Thermophilic Exonuclease I from Methylocaldum szegediense.
Plos One, 10, 2015
6G4Y
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CRYSTAL STRUCTURE OF MURINE NF-KAPPAB INDUCING KINASE (NIK) IN COMPLEX WITH COMPOUND 1A
Descriptor:Mitogen-activated protein kinase kinase kinase 14, SULFATE ION, 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
Authors:Hole, A.J., Hymowitz, S.G., McEwan, P.A.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6G4Z
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CRYSTAL STRUCTURE OF MURINE NF-KAPPAB INDUCING KINASE (NIK) IN COMPLEX WITH COMPOUND 2F
Descriptor:Mitogen-activated protein kinase kinase kinase 14, 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
Authors:Leonardo-Silvestre, H., McEwan, P.A., Hymowitz, S.G.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
2M32
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ALPHA-1 INTEGRIN I-DOMAIN IN COMPLEX WITH GLOGEN TRIPLE HELICAL PEPTIDE
Descriptor:Integrin alpha-1, GLOGEN peptide, MAGNESIUM ION
Authors:Chin, Y., Headey, S., Mohanty, B., McEwan, P., Swarbrick, J., Mulhern, T., Emsley, J., Simpson, J., Scanlon, M.
Deposit date:2013-01-07
Release date:2013-11-06
Last modified:2014-02-12
Method:SOLUTION NMR
Cite:The Structure of Integrin alpha 1I Domain in Complex with a Collagen-mimetic Peptide.
J.Biol.Chem., 288, 2013
5T8P
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CRYSTAL STRUCTURE OF MURINE NF-KAPPAB INDUCING KINASE (NIK) BOUND TO BENZOXEPIN COMPOUND 2
Descriptor:Mitogen-activated protein kinase kinase kinase 14, 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, SULFATE ION
Authors:Smith, M.A., McEwan, P.A.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2017-02-08
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8Q
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CRYSTAL STRUCTURE OF MURINE NF-KAPPAB INDUCING KINASE (NIK) BOUND TO ARYL PYRROLE FRAGMENT 17
Descriptor:Mitogen-activated protein kinase kinase kinase 14, SULFATE ION, 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
Authors:Smith, M.A., McEwan, P.A., Hymowitz, S.G.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2017-02-08
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
4PRJ
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AURORA A KINASE DOMAIN WITH COMPOUND 2 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor:Aurora kinase A, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2014-03-05
Release date:2014-07-02
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
6I44
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ALLOSTERIC ACTIVATION OF HUMAN PREKALLIKREIN BY APPLE DOMAIN DISC ROTATION
Descriptor:Plasma kallikrein, BENZAMIDINE, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Li, C., Pathak, M., MaCrae, K., Dreveny, I., Emsley, J.
Deposit date:2018-11-09
Release date:2019-03-06
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Plasma Kallikrein Structure Reveals Apple Domain Disc Rotated Conformation Compared to Factor XI.
J. Thromb. Haemost., 2019
6I58
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ALLOSTERIC ACTIVATION OF HUMAN PREKALLIKREIN BY APPLE DOMAIN DISC ROTATION
Descriptor:Coagulation factor XI, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Li, C., Pathak, M., McCrae, K., Dreveny, I., Emsley, J.
Deposit date:2018-11-13
Release date:2019-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Plasma Kallikrein Structure Reveals Apple Domain Disc Rotated Conformation Compared to Factor XI.
J. Thromb. Haemost., 2019