5U62
 
 | | Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | | Descriptor: | (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ... | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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5U5T
 | | Crystal structure of EED in complex with H3K27Me3 peptide and 3-(benzo[d][1,3]dioxol-4-ylmethyl)piperidine-1-carboximidamide | | Descriptor: | (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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5U5K
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1QR8
 | | INHIBITION OF HIV-1 INFECTIVITY BY THE GP41 CORE: ROLE OF A CONSERVED HYDROPHOBIC CAVITY IN MEMBRANE FUSION | | Descriptor: | GP41 ENVELOPE PROTEIN | | Authors: | Ji, H, Shu, W, Burling, F.T, Jiang, S.B, Lu, M. | | Deposit date: | 1999-06-18 | | Release date: | 1999-11-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition of human immunodeficiency virus type 1 infectivity by the gp41 core: role of a conserved hydrophobic cavity in membrane fusion.
J.Virol., 73, 1999
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1QR9
 | | INHIBITION OF HIV-1 INFECTIVITY BY THE GP41 CORE: ROLE OF A CONSERVED HYDROPHOBIC CAVITY IN MEMBRANE FUSION | | Descriptor: | GP41 ENVELOPE PROTEIN | | Authors: | Ji, H, Shu, W, Burling, F.T, Jiang, S.B, Lu, M. | | Deposit date: | 1999-06-18 | | Release date: | 1999-11-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Inhibition of human immunodeficiency virus type 1 infectivity by the gp41 core: role of a conserved hydrophobic cavity in membrane fusion.
J.Virol., 73, 1999
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1CE9
 | | HELIX CAPPING IN THE GCN4 LEUCINE ZIPPER | | Descriptor: | PROTEIN (GCN4-PMSE) | | Authors: | Lu, M, Shu, W, Ji, H, Spek, E, Wang, L.-Y, Kallenbach, N.R. | | Deposit date: | 1999-03-18 | | Release date: | 1999-03-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Helix capping in the GCN4 leucine zipper.
J.Mol.Biol., 288, 1999
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6M9T
 | | Crystal structure of EP3 receptor bound to misoprostol-FA | | Descriptor: | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, OLEIC ACID, ... | | Authors: | Audet, M, White, K.L, Breton, B, Zarzycka, B, Han, G.W, Lu, Y, Gati, C, Batyuk, A, Popov, P, Velasquez, J, Manahan, D, Hu, H, Weierstall, U, Liu, W, Shui, W, Katrich, V, Cherezov, V, Hanson, M.A, Stevens, R.C. | | Deposit date: | 2018-08-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of misoprostol bound to the labor inducer prostaglandin E2receptor.
Nat. Chem. Biol., 15, 2019
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8DCP
 | | PI 3-kinase alpha with nanobody 3-126 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Hart, J.R, Liu, X, Pan, C, Liang, A, Ueno, L, Xu, Y, Quezada, A, Zou, X, Yang, S, Zhou, Q, Schoonooghe, S, Hassanzadeh-Ghassabeh, G, Xia, T, Shui, W, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2022-06-17 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.41 Å) | | Cite: | Nanobodies and chemical cross-links advance the structural and functional analysis of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8DD4
 | | PI 3-kinase alpha with nanobody 3-142 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Hart, J.R, Liu, X, Pan, C, Liang, A, Ueno, L, Xu, Y, Quezada, A, Zou, X, Yang, S, Zhou, Q, Schoonooghe, S, Hassanzadeh-Ghassabeh, G, Xia, T, Shui, W, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2022-06-17 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Nanobodies and chemical cross-links advance the structural and functional analysis of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8DD8
 | | PI 3-kinase alpha with nanobody 3-142, crosslinked with DSG | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Hart, J.R, Liu, X, Pan, C, Liang, A, Ueno, L, Xu, Y, Quezada, A, Zou, X, Yang, S, Zhou, Q, Schoonooghe, S, Hassanzadeh-Ghassabeh, G, Xia, T, Shui, W, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2022-06-17 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Nanobodies and chemical cross-links advance the structural and functional analysis of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8DCX
 | | PI 3-kinase alpha with nanobody 3-159 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Hart, J.R, Liu, X, Pan, C, Liang, A, Ueno, L, Xu, Y, Quezada, A, Zou, X, Yang, S, Zhou, Q, Schoonooghe, S, Hassanzadeh-Ghassabeh, G, Xia, T, Shui, W, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2022-06-17 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Nanobodies and chemical cross-links advance the structural and functional analysis of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5TGZ
 | | Crystal Structure of the Human Cannabinoid Receptor CB1 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate, Cannabinoid receptor 1,Flavodoxin,Cannabinoid receptor 1, ... | | Authors: | Hua, T, Vemuri, K, Pu, M, Qu, L, Han, G.W, Wu, Y, Zhao, S, Shui, W, Li, S, Korde, A, Laprairie, R.B, Stahl, E.L, Ho, J.H, Zvonok, N, Zhou, H, Kufareva, I, Wu, B, Zhao, Q, Hanson, M.A, Bohn, L.M, Makriyannis, A, Stevens, R.C, Liu, Z.J. | | Deposit date: | 2016-09-28 | | Release date: | 2016-11-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Human Cannabinoid Receptor CB1.
Cell, 167, 2016
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7SQM
 | | Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cure in Uncomplicated Malaria | | Descriptor: | 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine, GLYCEROL, Serine/threonine-protein kinase haspin | | Authors: | Shu, W, Yokokawa, F. | | Deposit date: | 2021-11-05 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Failure of artesunate-mefloquine combination therapy for uncompli-cated Plasmodium falciparum malaria in southern Cambodia.
Malar. J., 2009, 8, 10, 2009
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6SJ7
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6H3R
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5BUI
 | | ERK2 complexed with 2-pyridiyl tetrahydroazaindazole | | Descriptor: | 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase 1, NICKEL (II) ION | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BUE
 | | ERK2 complexed with N-benzylpyridone tetrahydroazaindazole | | Descriptor: | 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1, NICKEL (II) ION | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BUJ
 | | ERK2 complexed with a N-H tetrahydroazaindazole | | Descriptor: | 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1 | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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6B8J
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3T9I
 | | Pim1 complexed with a novel 3,6-disubstituted indole at 2.6 Ang Resolution | | Descriptor: | 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol, Proto-oncogene serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Shu, W, Le, V, Nishiguchi, G, Bussiere, D. | | Deposit date: | 2011-08-02 | | Release date: | 2011-10-12 | | Last modified: | 2011-11-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of novel 3,5-disubstituted indole derivatives as potent inhibitors of Pim-1, Pim-2, and Pim-3 protein kinases.
Bioorg.Med.Chem.Lett., 21, 2011
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4N70
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4N6Y
 | | Pim1 Complexed with a phenylcarboxamide | | Descriptor: | 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4N6Z
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4P69
 | | Acek (D477A) ICDH complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, Isocitrate dehydrogenase [NADP], ... | | Authors: | Jimin, Z, Nan, W, Shu, W, Zongchao, J. | | Deposit date: | 2014-03-22 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The phosphatase mechanism of bifunctional kinase/phosphatase AceK.
Chem. Commun. (Camb.), 50, 2014
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3TT0
 | | Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | | Deposit date: | 2011-09-13 | | Release date: | 2012-06-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase.
J.Med.Chem., 54, 2011
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