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5B25
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CRYSTAL STRUCTURE OF HUMAN PDE1B WITH INHIBITOR 3
Descriptor:Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, ZINC ION, MAGNESIUM ION, ...
Authors:Ida, K., Lane, W., Snell, G., Sogabe, S.
Deposit date:2016-01-07
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases
J.Med.Chem., 59, 2016
4PHU
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CRYSTAL STRUCTURE OF HUMAN GPR40 BOUND TO ALLOSTERIC AGONIST TAK-875
Descriptor:Free fatty acid receptor 1,Lysozyme, [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ...
Authors:Srivastava, A., Yano, J.K., Hirozane, Y., Kefala, G., Snell, G., Lane, W., Gruswitz, F., Ivetac, A., Aertgeerts, K., Nguyen, J., Jennings, A., Okada, K.
Deposit date:2014-05-07
Release date:2014-07-16
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.332 Å)
Cite:High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875.
Nature, 513, 2014
4ZYO
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CRYSTAL STRUCTURE OF HUMAN INTEGRAL MEMBRANE STEAROYL-COA DESATURASE WITH SUBSTRATE
Descriptor:Acyl-CoA desaturase, ZINC ION, STEAROYL-COENZYME A, ...
Authors:Wang, H., Klein, M.G., Lane, W., Snell, G., Levin, I., Li, K., Zou, H., Sang, B.-C.
Deposit date:2015-05-21
Release date:2015-06-17
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal structure of human stearoyl-coenzyme A desaturase in complex with substrate.
Nat.Struct.Mol.Biol., 22, 2015
5X4M
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 1
Descriptor:B-cell lymphoma 6 protein, N-phenyl-1,3,5-triazine-2,4-diamine
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4N
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 4
Descriptor:B-cell lymphoma 6 protein, 5-chloro-N4-phenylpyrimidine-2,4-diamine, 1,2-ETHANEDIOL
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4O
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 5
Descriptor:B-cell lymphoma 6 protein, N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4P
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 6
Descriptor:B-cell lymphoma 6 protein, 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X4Q
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 7
Descriptor:B-cell lymphoma 6 protein, 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, 1,2-ETHANEDIOL, ...
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X9O
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 1A
Descriptor:B-cell lymphoma 6 protein, 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one, 1,2-ETHANEDIOL, ...
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-03-08
Release date:2017-08-16
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
5X9P
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 5
Descriptor:B-cell lymphoma 6 protein, 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2017-03-08
Release date:2017-08-16
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
6E0R
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HALK IN COMPLEX WITH COMPOUND 7 N-((1S)-1-(5-FLUOROPYRIDIN-2-YL)ETHYL)-1-(5-METHYL-1H-PYRAZOL-3-YL)-3-(OXETAN-3-YLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDIN-6-AMINE
Descriptor:ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
Authors:Lane, W., Saikatendu, K.
Deposit date:2018-07-06
Release date:2019-05-01
Last modified:2019-06-05
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
6EBW
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HALK IN COMPLEX WITH COMPOUND 9 (6-(((1S)-1-(5-FLUOROPYRIDIN-2-YL)ETHYL)AMINO)-1-(3-METHYL-1H-PYRAZOL-5-YL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)(MORPHOLIN-4-YL)METHANONE
Descriptor:ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
Authors:Lane, W., Saikatendu, K.
Deposit date:2018-08-07
Release date:2019-05-01
Last modified:2019-06-05
Method:X-RAY DIFFRACTION (2.455 Å)
Cite:Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
6EDL
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HALK IN COMPLEX WITH COMPOUND 1 (S)-N-(1-(2,4-DIFLUOROPHENYL)ETHYL)-3-(3-METHYL-1H-PYRAZOL-5-YL)IMIDAZO[1,2-B]PYRIDAZIN-6-AMINE
Descriptor:ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
Authors:Lane, W., Saikatendu, K.
Deposit date:2018-08-09
Release date:2019-05-01
Last modified:2019-06-05
Method:X-RAY DIFFRACTION (2.799 Å)
Cite:Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
6M95
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STRUCTURE-BASED DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF IMIDAZO[4,5-B]PYRIDINE-2-ONE BASED P38 MAP KINASE INHIBITORS BY SCAFFOLD HOPPING: COMPOUND 1
Descriptor:Mitogen-activated protein kinase 14, (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
Authors:Lane, W., Okada, K.
Deposit date:2018-08-22
Release date:2019-04-17
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
6M9L
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STRUCTURE-BASED DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF IMIDAZO[4,5-B]PYRIDINE-2-ONE BASED P38 MAP KINASE INHIBITORS BY SCAFFOLD HOPPING - COMPOUND 10
Descriptor:Mitogen-activated protein kinase 14, 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Authors:Lane, W., Okada, K.
Deposit date:2018-08-23
Release date:2019-04-17
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
5H5Q
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CRYSTAL STRUCTURE OF HUMAN GPX4 IN COMPLEX WITH GXPEP-1
Descriptor:Phospholipid hydroperoxide glutathione peroxidase, mitochondrial, GXpep-1, ...
Authors:Sogabe, S., Kadotani, A., Lane, W., Snell, G.
Deposit date:2016-11-09
Release date:2016-12-07
Last modified:2017-01-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis
Biochem. Biophys. Res. Commun., 482, 2017
5H5R
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CRYSTAL STRUCTURE OF HUMAN GPX4 IN COMPLEX WITH GXPEP-2
Descriptor:Phospholipid hydroperoxide glutathione peroxidase, mitochondrial, GXpep-2, ...
Authors:Sogabe, S., Kadotani, A., Lane, W., Snell, G.
Deposit date:2016-11-09
Release date:2016-12-07
Last modified:2017-01-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis
Biochem. Biophys. Res. Commun., 482, 2017
5H5S
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CRYSTAL STRUCTURE OF HUMAN GPX4 IN COMPLEX WITH GXPEP-3
Descriptor:Phospholipid hydroperoxide glutathione peroxidase, mitochondrial, GXpep-3, ...
Authors:Sogabe, S., Kadotani, A., Lane, W., Snell, G.
Deposit date:2016-11-09
Release date:2016-12-07
Last modified:2017-01-11
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis
Biochem. Biophys. Res. Commun., 482, 2017
5H7G
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH F1324
Descriptor:B-cell lymphoma 6 protein, F1324 peptide, SULFATE ION
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2016-11-18
Release date:2016-12-07
Last modified:2017-01-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship.
Biochem. Biophys. Res. Commun., 482, 2017
5H7H
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH F1324(10-13)
Descriptor:B-cell lymphoma 6 protein, F1324 peptide residues 10-13, 1,2-ETHANEDIOL
Authors:Sogabe, S., Ida, K., Lane, W., Snell, G.
Deposit date:2016-11-18
Release date:2016-12-07
Last modified:2017-01-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship.
Biochem. Biophys. Res. Commun., 482, 2017
5IXC
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2 IN COMPLEX WITH METHYL GAMMA-LINOLENYL FLUOROPHOSPHONATE
Descriptor:Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate, BARIUM ION
Authors:Wang, H., Klein, M.G.
Deposit date:2016-03-23
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IZ5
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2
Descriptor:Cytosolic phospholipase A2 delta, SULFATE ION
Authors:Wang, H., Klein, M.G.
Deposit date:2016-03-24
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IZR
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2 IN COMPLEX WITH METHYL GAMMA-LINOLENYL FLUOROPHOSPHONATE INHIBITOR AND TERBIUM CHLORIDE
Descriptor:Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate, TERBIUM(III) ION
Authors:Wang, H., Klein, M.G.
Deposit date:2016-03-25
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5KOQ
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DISCOVERY OF TAK-272: A NOVEL, POTENT AND ORALLY ACTIVE RENIN IN-HIBITOR
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, ...
Authors:Snell, G.P., Behnke, C.A., Okada, K., Hideyuki, O., Sang, B.-C., Lane, W.
Deposit date:2016-07-01
Release date:2016-11-02
Last modified:2016-11-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5KOS
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DISCOVERY OF TAK-272: A NOVEL, POTENT AND ORALLY ACTIVE RENIN IN-HIBITOR
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, ...
Authors:Snell, G.P., Behnke, C.A., Okada, K., Hideyuki, O., Sang, B.-C., Lane, W.
Deposit date:2016-07-01
Release date:2016-11-16
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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