Author results

2Y37
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THE DISCOVERY OF NOVEL, POTENT AND HIGHLY SELECTIVE INHIBITORS OF INDUCIBLE NITRIC OXIDE SYNTHASE (INOS)
Descriptor:NITRIC OXIDE SYNTHASE, INDUCIBLE, SULFATE ION, ...
Authors:Cheshire, D.R., Andrews, G., Beaton, H.G., Birkinshaw, T.N., Boughton-Smith, N., Connolly, S., Cook, T.R., Cooper, A., Cooper, S.L., Cox, D., Dixon, J., Gensmantel, N., Hamley, P.J., Harrison, R., Hartopp, P., Kack, H., Luker, T., Mete, A., Millichip, I., Nicholls, D.J., Pimm, A.D., St-Gallay, S.A., Wallace, A.V.
Deposit date:2010-12-19
Release date:2011-04-13
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
4UX6
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THE DISCOVERY OF NOVEL, POTENT AND HIGHLY SELECTIVE INHIBITORS OF INDUCIBLE NITRIC OXIDE SYNTHASE (INOS)
Descriptor:NITRIC OXIDE SYNTHASE, INDUCIBLE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Cheshire, D.R., Andrews, G., Beaton, H.G., Birkinshaw, T., Boughton-Smith, N., Connolly, S., Cook, T.R., Cooper, A., Cooper, S.L., Cox, D., Dixon, J., Gensmantel, N., Hamley, P.J., Harrison, R., Hartopp, P., Kack, H., Luker, T., Mete, A., Millichip, I., Nicholls, D.J., Pimm, A.D., St-Gallay, S.A., Wallace, A.V.
Deposit date:2014-08-19
Release date:2014-10-08
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (3 Å)
Cite:The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
1XGK
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CRYSTAL STRUCTURE OF N12G AND A18G MUTANT NMRA
Descriptor:NITROGEN METABOLITE REPRESSION REGULATOR NMRA, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Lamb, H.K., Ren, J., Park, A., Johnson, C., Leslie, K., Cocklin, S., Thompson, P., Mee, C., Cooper, A., Stammers, D.K., Hawkins, A.R.
Deposit date:2004-09-17
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Modulation of the ligand binding properties of the transcription repressor NmrA by GATA-containing DNA and site-directed mutagenesis
Protein Sci., 13, 2004
2XV9
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THE SOLUTION STRUCTURE OF ABA-1A SATURATED WITH OLEIC ACID
Descriptor:ABA-1A1 REPEAT UNIT
Authors:Smith, B.O., Kennedy, M.W., Cooper, A., Meenan, N.A.G., Bromek, K.
Deposit date:2010-10-25
Release date:2011-08-10
Last modified:2018-01-17
Method:SOLUTION NMR
Cite:Solution structure of a repeated unit of the ABA-1 nematode polyprotein allergen of Ascaris reveals a novel fold and two discrete lipid-binding sites.
PLoS Negl Trop Dis, 5, 2011
3ZPM
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SOLUTION STRUCTURE OF LATHERIN
Descriptor:LATHERIN
Authors:Vance, S.J., MacDonald, R.E., Cooper, A., Kennedy, M.W., Smith, B.O.
Deposit date:2013-02-28
Release date:2013-06-26
Last modified:2018-05-02
Method:SOLUTION NMR
Cite:The structure of latherin, a surfactant allergen protein from horse sweat and saliva.
J R Soc Interface, 10, 2013
4UET
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DIVERSITY IN THE STRUCTURES AND LIGAND BINDING SITES AMONG THE FATTY ACID AND RETINOL BINDING PROTEINS OF NEMATODES REVEALED BY NA-FAR-1 FROM NECATOR AMERICANUS
Descriptor:NEMATODE FATTY ACID RETINOID BINDING PROTEIN
Authors:Rey-Burusco, M.F., Ibanez Shimabukuro, M., Griffiths, K., Cooper, A., Kennedy, M.W., Corsico, B., Smith, B.O., Griffiths, K.
Deposit date:2014-12-18
Release date:2015-09-16
Last modified:2015-10-28
Method:SOLUTION NMR
Cite:Diversity in the Structures and Ligand Binding Sites of Nematode Fatty Acid and Retinol Binding Proteins Revealed by Na-Far-1 from Necator Americanus.
Biochem.J., 471, 2015
1XBD
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INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, 5 STRUCTURES
Descriptor:XYLANASE D
Authors:Simpson, P.J., Bolam, D.N., Cooper, A., Ciruela, A., Hazlewood, G.P., Gilbert, H.J., Williamson, M.P.
Deposit date:1998-10-16
Release date:1999-07-21
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity.
Structure Fold.Des., 7, 1999
2WGO
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STRUCTURE OF RANASPUMIN-2, A SURFACTANT PROTEIN FROM THE FOAM NESTS OF A TROPICAL FROG
Descriptor:RANASPUMIN-2
Authors:Mackenzie, C.D., Smith, B.O., Kennedy, M.W., Cooper, A.
Deposit date:2009-04-21
Release date:2009-06-23
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Ranaspumin-2: Structure and Function of a Surfactant Protein from the Foam Nests of a Tropical Frog.
Biophys.J., 96, 2009
2XBD
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INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor:XYLANASE D
Authors:Simpson, P.J., Bolam, D.N., Cooper, A., Ciruela, A., Hazlewood, G.P., Gilbert, H.J., Williamson, M.P.
Deposit date:1998-10-27
Release date:1999-07-21
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity.
Structure Fold.Des., 7, 1999
5HD4
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DISSECTING THERAPEUTIC RESISTANCE TO ERK INHIBITION RAT WILD TYPE SCH772984 IN COMPLEX WITH (3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-2H-INDAZOL-5-YL]PYRROLIDINE-3-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, SULFATE ION, ...
Authors:Jha, S., Morris, E.J., Hruza, A., Mansueto, M.S., Schroeder, G., Arbanas, J., McMasters, D., Restaino, C.R., Dayananth, R., Black, S., Elsen, N.L., Mannarino, A., Cooper, A., Fawell, S., Zawel, L., Jayaraman, L., Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2016-06-01
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
5HD7
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DISSECTING THERAPEUTIC RESISTANCE TO ERK INHIBITION RAT MUTANT SCH772984 IN COMPLEX WITH (3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-2H-INDAZOL-5-YL]PYRROLIDINE-3-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, SULFATE ION
Authors:Jha, S., Morris, E.J., Hruza, A., Mansueto, M.S., Schroeder, G., Arbanas, J., McMasters, D., Restaino, C.R., Dayananth, R., Black, S., Elsen, N.L., Mannarino, A., Cooper, A., Fawell, S., Zawel, L., Jayaraman, L., Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
1TI7
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CRYSTAL STRUCTURE OF NMRA, A NEGATIVE TRANSCRIPTIONAL REGULATOR, IN COMPLEX WITH NADP AT 1.7A RESOLUTION
Descriptor:nitrogen metabolite repression regulator NmrA, POTASSIUM ION, CHLORIDE ION, ...
Authors:Lamb, H.K., Leslie, K., Dodds, A.L., Nutley, M., Cooper, A., Johnson, C., Thompson, P., Stammers, D.K., Hawkins, A.R.
Deposit date:2004-06-02
Release date:2004-06-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The negative transcriptional regulator NmrA discriminates between oxidized and reduced dinucleotides.
J.Biol.Chem., 278, 2003
2VH3
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RANASMURFIN
Descriptor:RANASMURFIN, ZINC ION, SULFATE ION, ...
Authors:Oke, M., Ching, R.T., Carter, L.G., Johnson, K.A., Liu, H., McMahon, S.A., Bloch Junior, C., Botting, C.H., Walsh, M.A., Latiff, A.A., Kennedy, M.W., Cooper, A., Naismith, J.H.
Deposit date:2007-11-17
Release date:2007-12-04
Last modified:2011-08-31
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Unusual Chromophore and Cross-Links in Ranasmurfin: A Blue Protein from the Foam Nests of a Tropical Frog.
Angew.Chem.Int.Ed.Engl., 47, 2008
3ZQR
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NMEPHEB25 INSULIN ANALOGUE CRYSTAL STRUCTURE
Descriptor:INSULIN A CHAIN, INSULIN B CHAIN, PHENOL, ...
Authors:Antolikova, E., Zakova, L., Turkenburg, J.P., Watson, C.J., Hanclova, I., Sanda, M., Cooper, A., Kraus, T., Brzozowski, A.M., Jiracek, J.A.
Deposit date:2011-06-10
Release date:2011-08-24
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Non-Equivalent Role of Inter- and Intramolecular Hydrogen Bonds in the Insulin Dimer Interface.
J.Biol.Chem., 286, 2011
3ZS2
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TYRB25,NMEPHEB26,LYSB28,PROB29-INSULIN ANALOGUE CRYSTAL STRUCTURE
Descriptor:INSULIN A CHAIN, INSULIN B CHAIN, PHENOL, ...
Authors:Antolikova, E., Zakova, L., Turkenburg, J.P., Watson, C.J., Hanclova, I., Sanda, M., Cooper, A., Kraus, T., Brzozowski, A.M., Jiracek, J.A.
Deposit date:2011-06-21
Release date:2011-08-31
Last modified:2011-10-26
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Non-Equivalent Role of Inter- and Intramolecular Hydrogen Bonds in the Insulin Dimer Interface.
J.Biol.Chem., 286, 2011
4QYY
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DISCOVERY OF NOVEL, DUAL MECHANISM ERK INHIBITORS BY AFFINITY SELECTION SCREENING OF AN INACTIVE KINASE STATE
Descriptor:Mitogen-activated protein kinase 1, (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, SULFATE ION
Authors:Deng, Y., Shipps, G.W., Cooper, A., English, J.M., Annis, D.A., Carr, D., Nan, Y., Wang, T., Zhu, Y.H., Chuang, C., Dayananth, P., Hruza, A.W., Xiao, L., Jin, W., Kirschmeier, P., Windsor, W.T., Samatar, A.A.
Deposit date:2014-07-26
Release date:2014-11-12
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
6DCG
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DISCOVERY OF MK-8353: AN ORALLY BIOAVAILABLE DUAL MECHANISM ERK INHIBITOR FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
Authors:Boga, S.B., Deng, Y., Zhu, L., Nan, Y., Cooper, A., Shipps Jr., G.W., Doll, R., Shih, N., Zhu, H., Sun, R., Wang, T., Paliwal, S., Tsui, H., Gao, X., Yao, X., Desai, J., Wang, J., Alhassan, A.B., Kelly, J., Patel, M., Muppalla, K., Gudipati, S., Zhang, L., Buevich, A., Hesk, D., Carr, D., Dayananth, P., Mei, H., Cox, K., Sherborne, B., Hruza, A.W., Xiao, L., Jin, W., Long, B., Liu, G., Taylor, S.A., Kirschmeier, P., Windsor, W.T., Bishop, R., Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
5FBN
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BTK KINASE DOMAIN WITH INHIBITOR 1
Descriptor:Tyrosine-protein kinase BTK, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, ...
Authors:Raaijmakers, H.C.A., Vu-Pham, D.
Deposit date:2015-12-14
Release date:2016-02-03
Last modified:2016-03-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 7, 2016
5FBO
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BTK-INHIBITOR CO-STRUCTURE
Descriptor:Tyrosine-protein kinase BTK, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
Authors:Fischmann, T.O.
Deposit date:2015-12-14
Release date:2016-03-23
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.894 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
ACS Med Chem Lett, 7, 2016
5HKW
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CRYSTAL STRUCTURE OF APO C-CBL TKBD REFINED TO 2.25 A RESOLUTION
Descriptor:E3 ubiquitin-protein ligase CBL, SODIUM ION
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Zhang, N., Cooper, A., Gao, P., Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution
To be published
5HKX
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CRYSTAL STRUCTURE OF C-CBL TKBD-RING DOMAINS (Y371E MUTANT) REFINED TO 1.85 A RESOLUTION
Descriptor:E3 ubiquitin-protein ligase CBL, 1,2-ETHANEDIOL, ZINC ION, ...
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Zhang, N., Cooper, A., Gao, P., Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution
To be published
5HKY
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CRYSTAL STRUCTURE OF C-CBL TKBD DOMAIN IN COMPLEX WITH SPRY2 PEPTIDE (36-60, PY55) REFINED TO 1.8A RESOLUTION (P6 FORM)
Descriptor:E3 ubiquitin-protein ligase CBL, Protein sprouty homolog 2, CHLORIDE ION, ...
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Zhang, N., Cooper, A., Gao, P., Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form)
To be published
5HKZ
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CRYSTAL STRUCTURE OF C-CBL TKBD IN COMPLEX WITH SPRY2 PEPTIDE (36-60, PY55) REFINED TO 1.8 A RESOLUTION (P21 FORM)
Descriptor:E3 ubiquitin-protein ligase CBL, Protein sprouty homolog 2, SODIUM ION
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Zhang, N., Cooper, A., Gao, P., Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form)
To be published
5HL0
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CRYSTAL STRUCTURE OF C-CBL TKBD IN COMPLEX WITH SPRY2 PEPTIDE (54-60, PY55) REFINED TO 2.2A RESOLUTION
Descriptor:E3 ubiquitin-protein ligase CBL, Sprouty 2 (SPRY2), SODIUM ION
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Zhang, N., Cooper, A., Gao, P., Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution
To Be Published
1E6C
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K15M MUTANT OF SHIKIMATE KINASE FROM ERWINIA CHRYSANTHEMI
Descriptor:SHIKIMATE KINASE, PHOSPHATE ION, CHLORIDE ION, ...
Authors:Maclean, J., Krell, T., Coggins, J.R., Lapthorn, A.J.
Deposit date:2000-08-10
Release date:2001-06-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Biochemical and X-Ray Crystallographic Studies on Shikimate Kinase: The Important Structural Role of the P-Loop Lysine
Protein Sci., 10, 2001
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