Author results

4L7B
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STRUCTURE OF KEAP1 KELCH DOMAIN WITH (1S,2R)-2-{[(1S)-1-[(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)METHYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL]CARBONYL}CYCLOHEXANECARBOXYLIC ACID
Descriptor:Kelch-like ECH-associated protein 1, ACETATE ION, (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ...
Authors:Jnoff, E., Brookfield, F., Albrecht, C., Barker, J.J., Barker, O., Beaumont, E., Bromidge, S., Brooks, M., Ceska, T., Courade, J.P., Crabbe, T., Duclos, S., Fryatt, T., Jigorel, E., Kwong, J., Sands, Z., Smith, M.A.
Deposit date:2013-06-13
Release date:2014-02-19
Last modified:2014-04-23
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
4L7C
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STRUCTURE OF KEAP1 KELCH DOMAIN WITH 2-{[(1S)-2-{[(1R,2S)-2-(1H-TETRAZOL-5-YL)CYCLOHEXYL]CARBONYL}-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL]METHYL}-1H-ISOINDOLE-1,3(2H)-DIONE
Descriptor:Kelch-like ECH-associated protein 1, 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION
Authors:Jnoff, E., Brookfield, F., Albrecht, C., Barker, J.J., Barker, O., Beaumont, E., Bromidge, S., Brooks, M., Ceska, T., Courade, J.P., Crabbe, T., Duclos, S., Fryatt, T., Jigorel, E., Kwong, J., Sands, Z., Smith, M.A.
Deposit date:2013-06-13
Release date:2014-02-19
Last modified:2014-04-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
4L7D
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STRUCTURE OF KEAP1 KELCH DOMAIN WITH (1S,2R)-2-{[(1S)-5-METHYL-1-[(1-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)METHYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL]CARBONYL}CYCLOHEXANECARBOXYLIC ACID
Descriptor:Kelch-like ECH-associated protein 1, (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION
Authors:Jnoff, E., Brookfield, F., Albrecht, C., Barker, J.J., Barker, O., Beaumont, E., Bromidge, S., Brooks, M., Ceska, T., Courade, J.P., Crabbe, T., Duclos, S., Fryatt, T., Jigorel, E., Kwong, J., Sands, Z., Smith, M.A.
Deposit date:2013-06-13
Release date:2014-02-19
Last modified:2014-04-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
1A64
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ENGINEERING A MISFOLDED FORM OF RAT CD2
Descriptor:CD2
Authors:Murray, A.J., Head, J.G., Barker, J.J., Brady, R.L.
Deposit date:1998-03-05
Release date:1998-05-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Engineering an intertwined form of CD2 for stability and assembly.
Nat.Struct.Biol., 5, 1998
1A6P
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ENGINEERING OF A MISFOLDED FORM OF CD2
Descriptor:T-CELL SURFACE ANTIGEN CD2
Authors:Murray, A.J., Head, J.G., Barker, J.J., Brady, R.L.
Deposit date:1998-02-26
Release date:1998-06-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Engineering an intertwined form of CD2 for stability and assembly.
Nat.Struct.Biol., 5, 1998
1A7B
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ENGINEERING A MISFOLDED FORM OF CD2
Descriptor:CD2
Authors:Murray, A.J., Head, J.G., Barker, J.J., Brady, R.L.
Deposit date:1998-03-10
Release date:1998-06-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Engineering an intertwined form of CD2 for stability and assembly.
Nat.Struct.Biol., 5, 1998
1BD9
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HUMAN PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN
Descriptor:PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN
Authors:Banfield, M.J., Barker, J.J., Perry, A.C.F., Brady, R.L.
Deposit date:1998-05-12
Release date:1998-09-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Function from structure? The crystal structure of human phosphatidylethanolamine-binding protein suggests a role in membrane signal transduction.
Structure, 6, 1998
1BEH
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HUMAN PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN IN COMPLEX WITH CACODYLATE
Descriptor:PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN, CACODYLATE ION
Authors:Banfield, M.J., Barker, J.J., Perry, A., Brady, R.L.
Deposit date:1998-05-14
Release date:1998-09-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Function from structure? The crystal structure of human phosphatidylethanolamine-binding protein suggests a role in membrane signal transduction.
Structure, 6, 1998
1SFI
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HIGH RESOLUTION STRUCTURE OF A POTENT, CYCLIC PROTEASE INHIBITOR FROM SUNFLOWER SEEDS
Descriptor:TRYPSIN, Trypsin inhibitor 1, SULFATE ION, ...
Authors:Luckett, S., Garcia, R.S., Barker, J.J., Konarev, A.V., Shewry, P., Clarke, A.R., Brady, R.L.
Deposit date:1998-12-16
Release date:1999-07-09
Last modified:2016-11-09
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:High-resolution structure of a potent, cyclic proteinase inhibitor from sunflower seeds.
J.Mol.Biol., 290, 1999
3SAY
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CRYSTAL STRUCTURE OF HUMAN GLYCOGEN SYNTHASE KINASE 3 BETA (GSK3B) IN COMPLEX WITH INHIBITOR 142
Descriptor:Glycogen synthase kinase-3 beta, (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, MALONIC ACID, ...
Authors:Mazanetz, M.P., Cheng, R.K.Y., Rowan, F., Laughton, C.A., Barker, J.J., Fischer, P.M.
Deposit date:2011-06-03
Release date:2012-06-13
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2.231 Å)
Cite:Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142
To be Published
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
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
3FT5
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STRUCTURE OF HSP90 BOUND WITH A NOVEL FRAGMENT
Descriptor:Heat shock protein HSP 90-alpha, 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
Authors:Barker, J.B., Mather, O., Cheng, R.K.Y., Palan, S., Felicetti, B.
Deposit date:2009-01-12
Release date:2009-05-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based Identification of Hsp90 Inhibitors.
Chemmedchem, 4, 2009
3FT8
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STRUCTURE OF HSP90 BOUND WITH A NOVAL FRAGMENT.
Descriptor:Heat shock protein HSP 90-alpha, (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
Authors:Barker, J.B., Cheng, R.K.Y., Palan, S., Felicetti, B.
Deposit date:2009-01-12
Release date:2009-06-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based identification of Hsp90 inhibitors.
Chemmedchem, 4, 2009
1LDG
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PLASMODIUM FALCIPARUM L-LACTATE DEHYDROGENASE COMPLEXED WITH NADH AND OXAMATE
Descriptor:L-LACTATE DEHYDROGENASE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, OXAMIC ACID
Authors:Dunn, C., Banfield, M., Barker, J., Higham, C., Moreton, K., Turgut-Balik, D., Brady, L., Holbrook, J.J.
Deposit date:1996-09-10
Release date:1997-09-17
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:The structure of lactate dehydrogenase from Plasmodium falciparum reveals a new target for anti-malarial design.
Nat.Struct.Biol., 3, 1996
4N1B
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STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL]CYCLOHEXANE-1-CARBOXYLIC ACID
Descriptor:Kelch-like ECH-associated protein 1, (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION
Authors:Smith, M.A., Duclos, S., Beaumont, E., Kwong, J., Brooks, M., Barker, J., Jnoff, E., Brookfield, F., Courade, J.P., Barker, O., Fryatt, T., Albrecht, C., Bromidge, S.
Deposit date:2013-10-03
Release date:2014-02-19
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
3H98
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CRYSTAL STRUCTURE OF HCV NS5B 1B WITH (1,1-DIOXO-2H-[1,2,4]BENZOTHIADIAZIN-3-YL) AZOLO[1,5-A]PYRIMIDINE DERIVATIVE
Descriptor:RNA-directed RNA polymerase, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, GLYCEROL
Authors:Wang, G., Lei, H., Wang, X., Das, D., Mackinnon, C., Montalbetti, C.A.G., Mears, R., Gai, X., Bailey, S., Ruhrmund, D., Hooi, L., Misialek, S., Rajagopalan, R., Cheng, R.K.Y., Barker, J.L., Felicetti, B., Stoycheva, A., Buckman, B., Kossen, K., Seiwert, S., Beigelmana, L.
Deposit date:2009-04-30
Release date:2009-10-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
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
1CEQ
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CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.
Descriptor:PROTEIN (L-LACTATE DEHYDROGENASE)
Authors:Read, J.A., Wilkinson, K.W., Tranter, R., Sessions, R.B., Brady, R.L.
Deposit date:1999-03-10
Release date:1999-03-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Chloroquine binds in the cofactor binding site of Plasmodium falciparum lactate dehydrogenase.
J.Biol.Chem., 274, 1999
1CET
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CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.
Descriptor:PROTEIN (L-LACTATE DEHYDROGENASE), N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
Authors:Read, J.A., Wilkinson, K.W., Tranter, R., Sessions, R.B., Brady, R.L.
Deposit date:1999-03-10
Release date:1999-03-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Chloroquine binds in the cofactor binding site of Plasmodium falciparum lactate dehydrogenase.
J.Biol.Chem., 274, 1999
1QOU
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CEN (CENTRORADIALIS) PROTEIN FROM ANTIRRHINUM
Descriptor:CEN
Authors:Banfield, M.J., Brady, R.L.
Deposit date:1999-11-17
Release date:2000-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Structure of Antirrhinum Centroradialis Protein (Cen) Suggests a Role as a Kinase Regulator
J.Mol.Biol., 297, 2000
2BEY
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SOLUTION STRUCTURE OF A NOVEL C2 SYMMETRICAL BIFUNCTIONAL BICYCLIC INHIBITOR BASED ON SFTI-1
Descriptor:BIKK
Authors:Jaulent, A.M., Brauer, A.B.E., Matthews, S.J., Leatherbarrow, R.J.
Deposit date:2004-12-01
Release date:2005-10-17
Last modified:2016-12-21
Method:SOLUTION NMR
Cite:Solution Structure of a Novel C2-Symmetrical Bifunctional Bicyclic Inhibitor Based on Sfti-1
J.Biomol.NMR, 33, 2005