Author results

3HYY
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CRYSTAL STRUCTURE OF HSP90 WITH FRAGMENT 37-D04
Descriptor:Heat shock protein HSP 90-alpha, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Authors:Barker, J., Mather, O., Cheng, R.K.Y., Palan, S., Felicetti, B., Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Hsp90 with fragment 37-D04
TO BE PUBLISHED
3HYZ
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CRYSTAL STRUCTURE OF HSP90 WITH FRAGMENT 42-C03
Descriptor:Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
Authors:Barker, J., Mather, O., Cheng, R.K.Y., Palan, S., Felicetti, B., Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of Hsp90 with fragment 42-C03
TO BE PUBLISHED
3HZ1
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CRYSTAL STRUCTURE OF HSP90 WITH FRAGMENTS 37-D04 AND 42-C03
Descriptor:Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine, methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Authors:Barker, J., Mather, O., Cheng, R.K.Y., Palan, S., Felicetti, B., Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of Hsp90 with fragments 37-D04 and 42-C03
TO BE PUBLISHED
3HZ5
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CRYSTAL STRUCTURE OF HSP90 WITH FRAGMENT Z064
Descriptor:Heat shock protein HSP 90-alpha, N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine
Authors:Barker, J., Mather, O., Cheng, R.K.Y., Palan, S., Felicetti, B., Whittaker, M.
Deposit date:2009-06-23
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Hsp90 with fragment Z064
to be published
3HVG
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STRUCTURE OF BACE (BETA SECRETASE) IN COMPLEX WITH EV0
Descriptor:Beta-secretase 1, 2-amino-6-propylpyrimidin-4(3H)-one, GLYCEROL
Authors:Godemann, R., Madden, J., Kramer, J., Smith, M.A., Barker, J., Ebneth, A.
Deposit date:2009-06-16
Release date:2009-11-03
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
3HW1
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STRUCTURE OF BACE (BETA SECRETASE) IN COMPLEX WITH LIGAND EV2
Descriptor:Beta-secretase 1, 3-pyrrolidin-1-ylquinoxalin-2-amine, GLYCEROL
Authors:Godemann, R., Madden, J., Kramer, J., Smith, M.A., Barker, J., Ebneth, A.
Deposit date:2009-06-17
Release date:2009-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
3MSJ
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STRUCTURE OF BACE (BETA SECRETASE) IN COMPLEX WITH INHIBITOR
Descriptor:BETA-SECRETASE 1, 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, GLYCEROL
Authors:Madden, J., Kramer, J., Smith, M.A., Barker, J., Godemann, R.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSK
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FRAGMENT BASED DISCOVERY AND OPTIMISATION OF BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Smith, M.A., Madden, J.M., Barker, J., Godemann, R., Kraemer, J., Hallett, D.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSL
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FRAGMENT BASED DISCOVERY AND OPTIMISATION OF BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, IODIDE ION, (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide
Authors:Smith, M., Madden, J., Barker, J.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3S2O
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FRAGMENT BASED DISCOVERY AND OPTIMISATION OF BACE-1 INHIBITORS
Descriptor:Beta-secretase 1, (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, IODIDE ION
Authors:Madden, J., Godemann, R., Smith, M.A., Hallett, D., Barker, J., Kraemer, J.
Deposit date:2011-05-17
Release date:2011-06-01
Last modified:2011-09-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5CPH
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CRYSTAL STRUCTURE OF THE ATP BINDING DOMAIN OF S. AUREUS GYRB COMPLEXED WITH A FRAGMENT
Descriptor:DNA gyrase subunit B, (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, SULFATE ION, ...
Authors:Andersen, O.A., Barker, J., Cheng, R.K., Kahmann, J., Felicetti, B., Wood, M., Scheich, C., Mesleh, M., Cross, J.B., Zhang, J., Yang, Q., Lippa, B., Ryan, M.D.
Deposit date:2015-07-21
Release date:2016-02-03
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTU
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CRYSTAL STRUCTURE OF THE ATP BINDING DOMAIN OF S. AUREUS GYRB COMPLEXED WITH A FRAGMENT
Descriptor:DNA gyrase subunit B, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ...
Authors:Andersen, O.A., Barker, J., Cheng, R.K., Kahmann, J., Felicetti, B., Wood, M., Scheich, C., Mesleh, M., Cross, J.B., Zhang, J., Yang, Q., Lippa, B., Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTW
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CRYSTAL STRUCTURE OF THE ATP BINDING DOMAIN OF S. AUREUS GYRB COMPLEXED WITH A FRAGMENT
Descriptor:DNA gyrase subunit B, 2-(butanoylamino)thiophene-3-carboxamide, MAGNESIUM ION, ...
Authors:Andersen, O.A., Barker, J., Hadfield, A.T., Cheng, R.K., Kahmann, J., Felicetti, B., Wood, M., Scheich, C., Mesleh, M., Cross, J.B., Zhang, J., Yang, Q., Lippa, B., Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTX
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CRYSTAL STRUCTURE OF THE ATP BINDING DOMAIN OF S. AUREUS GYRB COMPLEXED WITH A FRAGMENT
Descriptor:DNA gyrase subunit B, (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, ...
Authors:Andersen, O.A., Barker, J., Cheng, R.K., Kahmann, J., Felicetti, B., Wood, M., Scheich, C., Mesleh, M., Cross, J.B., Zhang, J., Yang, Q., Lippa, B., Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTY
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CRYSTAL STRUCTURE OF THE ATP BINDING DOMAIN OF S. AUREUS GYRB COMPLEXED WITH A FRAGMENT
Descriptor:DNA gyrase subunit B, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ...
Authors:Andersen, O.A., Barker, J., Cheng, R.K., Kahmann, J., Felicetti, B., Wood, M., Scheich, C., Mesleh, M., Cross, J.B., Zhang, J., Yang, Q., Lippa, B., Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5N8C
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CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA LPXC COMPLEXED WITH INHIBITOR
Descriptor:UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION, (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, ...
Authors:Cross, J.B., Ryan, M.D., Zhang, J., Cheng, R.K., Wood, M., Andersen, O.A., Brooks, M., Kwong, J., Barker, J.
Deposit date:2017-02-23
Release date:2017-03-29
Last modified:2017-04-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
2WEY
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HUMAN PDE-PAPAVERINE COMPLEX OBTAINED BY LIGAND SOAKING OF CROSS- LINKED PROTEIN CRYSTALS
Descriptor:CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE, 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, ...
Authors:Andersen, O.A., Schonfeld, D.L., Toogood-Johnson, I., Felicetti, B., Albrecht, C., Fryatt, T., Whittaker, M., Hallett, D., Barker, J.
Deposit date:2009-04-02
Release date:2009-07-28
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Cross-Linking of Protein Crystals as an Aid in the Generation of Binary Protein-Ligand Crystal Complexes, Exemplified by the Human Pde10A-Papaverine Structure.
Acta Crystallogr.,Sect.D, 65, 2009
3FHR
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HIGH RESOLUTION CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTEIN KINASE-ACTIVATED PROTEIN KINASE 3 (MK3)-INHIBITOR COMPLEX
Descriptor:MAP kinase-activated protein kinase 3, 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Authors:Cheng, R.K.Y., Barker, J., Palan, S., Felicetti, B., Whittaker, M., Hesterkamp, T.
Deposit date:2008-12-10
Release date:2009-12-15
Last modified:2014-01-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand
Protein Sci., 19, 2010
3FXW
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HIGH RESOLUTION CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTEIN KINASE-ACTIVATED PROTEIN KINASE 3/INHIBITOR 2 COMPLEX
Descriptor:MAP kinase-activated protein kinase 3, 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Authors:Cheng, R.K.Y., Barker, J., Palan, S., Felicetti, B., Whittaker, M., Hesterkamp, T.
Deposit date:2009-01-21
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
To be Published
3HMK
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CRYSTAL STRUCTURE OF SERINE RACEMASE
Descriptor:Serine racemase, MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE
Authors:Smith, M.A., Barker, J., Mack, V., Ebneth, A., Felicetti, B., Woods, M.
Deposit date:2009-05-29
Release date:2010-01-26
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
3HOF
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STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH CAFFEIC ACID AT 1.9A RESOLUTION
Descriptor:Macrophage migration inhibitory factor, CAFFEIC ACID
Authors:Crawley, L., Barker, J., Cheng, R.K.Y., Wood, M., Felicetti, B.
Deposit date:2009-06-02
Release date:2009-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution
To be Published
3I8V
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CRYSTAL STRUCTURE OF HUMAN PDE4A WITH 4-(3-BUTOXY-4-METHOXYPHENYL)METHYL-2-IMIDAZOLIDONE
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4A, ZINC ION, MAGNESIUM ION, ...
Authors:Cheng, R.K.Y., Crawley, L., Barker, J., Wood, M., Felicetti, B., Whittaker, M.
Deposit date:2009-07-10
Release date:2009-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
3IAK
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CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D (PDE4D) WITH PAPAVERINE.
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4D, ZINC ION, MAGNESIUM ION, ...
Authors:Cheng, R.K.Y., Crawley, L., Barker, J., Wood, M., Felicetti, B., Whittaker, M.
Deposit date:2009-07-14
Release date:2009-09-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
To be Published
3K4S
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THE STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN PDE4D WITH 4-(3-BUTOXY-4-METHOXYPHENYL)METHYL-2-IMIDAZOLIDONE
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4D, ZINC ION, (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, ...
Authors:Crawley, L., Cheng, R.K.Y., Wood, M., Barker, J., Felicetti, B., Whittaker, M.
Deposit date:2009-10-06
Release date:2009-10-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
3K5E
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THE STRUCTURE OF HUMAN KINESIN-LIKE MOTOR PROTEIN KIF11/KSP/EG5 IN COMPLEX WITH ADP AND ENASTROL.
Descriptor:Kinesin-like protein KIF11, (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Crawley, L., Cheng, R.K.Y., Wood, M., Barker, J., Felicetti, B., Whittaker, M.
Deposit date:2009-10-07
Release date:2009-10-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
To be Published
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