Author results

4C62
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INHIBITORS OF JAK2 KINASE DOMAIN
Descriptor:TYROSINE-PROTEIN KINASE JAK2, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, ACETATE ION
Authors:Read, J., Green, I., Pollard, H., Howard, T.
Deposit date:2013-09-17
Release date:2014-01-08
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
4DG6
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CRYSTAL STRUCTURE OF DOMAINS 1 AND 2 OF LRP6
Descriptor:Low-density lipoprotein receptor-related protein 6, N-ACETYL-D-GLUCOSAMINE, PHOSPHATE ION
Authors:Ceska, T.A., Doyle, C., Slocombe, P.
Deposit date:2012-01-25
Release date:2012-06-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Characterization of the interaction of sclerostin with the LRP family of Wnt co-receptors
To be Published
4MUW
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CRYSTAL STRUCTURE OF PDE10A WITH NOVEL KETO-BENZIMIDAZOLE INHIBITOR
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, SULFATE ION, ...
Authors:Chmait, S., Jordan, S.
Deposit date:2013-09-23
Release date:2013-10-23
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.639 Å)
Cite:Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 56, 2013
4MVH
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CRYSTAL STRUCTURE OF PDE10A WITH NOVEL KETO-BENZIMIDAZOLE INHIBITOR
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, SULFATE ION, ...
Authors:Chmait, S., Jordan, S.
Deposit date:2013-09-24
Release date:2013-10-23
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.496 Å)
Cite:Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 56, 2013
4P0N
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CRYSTAL STRUCTURE OF PDE10A WITH A NOVEL IMIDAZO[4,5-B]PYRIDINE INHIBITOR
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
Authors:Chmait, S.
Deposit date:2014-02-21
Release date:2014-10-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4P1R
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CRYSTAL STRUCTURE OF PDE10A WITH IMIDAZO[4,5-B]PYRIDINES AS POTENT AND SELECTIVE INHIBITORS
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-02-27
Release date:2014-07-23
Method:X-RAY DIFFRACTION (2.243 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
5B5R
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CRYSTAL STRUCTURE OF GSDMA3
Descriptor:Gasdermin-A3
Authors:Ding, J., Shao, F.
Deposit date:2016-05-14
Release date:2016-06-15
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.902 Å)
Cite:Pore-forming activity and structural autoinhibition of the gasdermin family.
Nature, 535, 2016
5KQF
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(4~{S},6~{S})-4-[2,4-BIS(FLUORANYL)PHENYL]-4-METHYL-6-PYRIMIDIN-5-YL-5,6-DIHYDRO-1,3-THIAZIN-2-AMINE (COMPOUND 12) BOUND TO BACE1
Descriptor:Beta-secretase 1, (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
Authors:Lewis, H.A., Wu, Y.J., Rajamani, R., Thompson, L.A.
Deposit date:2016-07-06
Release date:2016-09-07
Last modified:2016-10-05
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
5KR8
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(4~{S},6~{S})-4-[2,4-BIS(FLUORANYL)PHENYL]-6-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-4-METHYL-5,6-DIHYDRO-1,3-THIAZIN-2-AMINE (COMPOUND 5) BOUND TO BACE1
Descriptor:Beta-secretase 1, IODIDE ION, (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
Authors:Lewis, H.A., Wu, Y.J., Rajamani, R., Thompson, L.A.
Deposit date:2016-07-07
Release date:2016-09-07
Last modified:2016-10-05
Method:X-RAY DIFFRACTION (2.118 Å)
Cite:Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
5N1V
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CRYSTAL STRUCTURE OF THE PROTEIN KINASE CK2 CATALYTIC SUBUNIT IN COMPLEX WITH PYRAZOLO-PYRIMIDINE MACROCYCLIC LIGAND
Descriptor:Casein kinase II subunit alpha, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N1X
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N1Z
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE MACROCYCLIC LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N20
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N21
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5PB7
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09440A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 1~{H}-indazol-5-amine
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.655 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PB8
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09522A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, P-HYDROXYACETOPHENONE
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.649 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PB9
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09521A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 1-(3-hydroxyphenyl)ethanone
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.782 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBA
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09460A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.925 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBB
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09496A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, quinolin-4-ol
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.783 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBC
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09724A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 4-bromo-1H-imidazole
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.771 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBD
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09682A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, PARA ACETAMIDO BENZOIC ACID
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.776 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBE
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09428A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL), 1,2-ETHANEDIOL
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.835 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBF
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B IN COMPLEX WITH N09645A
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL, 7-oxidanyl-3,4-dihydro-1~{H}-quinolin-2-one
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBG
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B AFTER INITIAL REFINEMENT WITH NO LIGAND MODELLED (STRUCTURE 1)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBH
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF BAZ2B AFTER INITIAL REFINEMENT WITH NO LIGAND MODELLED (STRUCTURE 2)
Descriptor:Bromodomain adjacent to zinc finger domain protein 2B, 1,2-ETHANEDIOL
Authors:Pearce, N.M., Krojer, T., Talon, R., Bradley, A.R., Fairhead, M., Sethi, R., Wright, N., MacLean, E., Collins, P., Brandao-Neto, J., Douangamath, A., Renjie, Z., Dias, A., Vollmar, M., Ng, J., Brennan, P.E., Cox, O., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017