1OS5
 
 | | Crystal structure of HCV NS5B RNA polymerase complexed with a novel non-competitive inhibitor. | | Descriptor: | 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE, Hepatitis C virus NS5B RNA polymerase | | Authors: | Love, R.A, Parge, H.E, Yu, X, Hickey, M.J, Diehl, W, Gao, J, Wriggers, H, Ekker, A, Wang, L, Thomson, J.A, Dragovich, P.S, Fuhrman, S.A. | | Deposit date: | 2003-03-18 | | Release date: | 2004-03-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic identification of a noncompetitive inhibitor binding site on the hepatitis C virus NS5B RNA polymerase enzyme.
J.Virol., 77, 2003
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6MNH
 | | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | | Deposit date: | 2018-10-01 | | Release date: | 2019-03-27 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery.
Acs Med.Chem.Lett., 10, 2019
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1N0N
 | | Catalytic and Structural Effects of Amino-Acid Substitution at His30 in Human Manganese Superoxide Dismutase | | Descriptor: | MANGANESE (II) ION, SULFATE ION, Superoxide dismutase [Mn] | | Authors: | Borgstahl, G.E.O, Parge, H.E, Hickey, M.J, Beyer Jr, W.F, Hallewell, R.A, Tainer, J.A. | | Deposit date: | 2002-10-14 | | Release date: | 2002-11-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Catalytic and Structural Effects of Amino-Acid Substitution at His30 in Human Manganese Superoxide Dismutase
to be published
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6VGI
 | | Crystal Structures of FLAP bound to MK-866 | | Descriptor: | 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid, 5-lipoxygenase-activating protein, SULFATE ION | | Authors: | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | Deposit date: | 2020-01-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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6VGC
 | | Crystal Structures of FLAP bound to DG-031 | | Descriptor: | (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid, 5-lipoxygenase-activating protein, CALCIUM ION, ... | | Authors: | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | Deposit date: | 2020-01-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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6VL4
 | | Crystal Structure of mPGES-1 bound to DG-031 | | Descriptor: | (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid, Prostaglandin E synthase, TETRAETHYLENE GLYCOL, ... | | Authors: | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | Deposit date: | 2020-01-22 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
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3RLQ
 | | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile | | Descriptor: | 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | | Deposit date: | 2011-04-20 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
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3RLP
 | | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine | | Descriptor: | 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | | Deposit date: | 2011-04-20 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
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3RLR
 | | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | | Descriptor: | 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | | Deposit date: | 2011-04-20 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
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5BQH
 | | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ... | | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | Deposit date: | 2015-05-29 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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5BQG
 | | Crystal Structure of mPGES-1 Bound to an Inhibitor | | Descriptor: | 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | Deposit date: | 2015-05-29 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.436 Å) | | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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5BQI
 | | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ... | | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | Deposit date: | 2015-05-29 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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8VY4
 | | Engineering a Tumor-Selective Prodrug T Cell Engager Bispecific Antibody for Safer Immunotherapy | | Descriptor: | Fab Heavy Chain, Fab Light Chain, PCA-ASP-GLY-ASN-GLU-GLU-MET | | Authors: | Antonysamy, S, Demarest, S, Froning, K, Hickey, M.H, Kuhlman, B, McCue, A.C. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Engineering a tumor-selective prodrug T-cell engager bispecific antibody for safer immunotherapy.
Mabs, 16, 2024
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1VAR
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3K97
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3K98
 | | HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide | | Descriptor: | (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Gajiwala, K.S, Davies II, J.F. | | Deposit date: | 2009-10-15 | | Release date: | 2010-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
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3K99
 | | HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol | | Descriptor: | 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gajiwala, K.S, Davies II, J.F. | | Deposit date: | 2009-10-15 | | Release date: | 2010-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
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3R4N
 | | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha | | Authors: | Gajiwala, K.S. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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3R4O
 | | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Gajiwala, K.S. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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3R4P
 | | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Gajiwala, K.S. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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3R4M
 | | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | | Authors: | Almassy, R.J. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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1DKT
 | | CKSHS1: HUMAN CYCLIN DEPENDENT KINASE SUBUNIT, TYPE 1 COMPLEX WITH METAVANADATE | | Descriptor: | CYCLIN DEPENDENT KINASE SUBUNIT, TYPE 1, META VANADATE | | Authors: | Bourne, Y, Arvai, A.S, Tainer, J.A. | | Deposit date: | 1995-11-22 | | Release date: | 1996-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the human cell cycle protein CksHs1: single domain fold with similarity to kinase N-lobe domain.
J.Mol.Biol., 249, 1995
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1DKS
 | | CKSHS1: HUMAN CYCLIN DEPENDENT KINASE SUBUNIT, TYPE 1 IN COMPLEX WITH PHOSPHATE | | Descriptor: | CYCLIN DEPENDENT KINASE SUBUNIT, TYPE 1, PHOSPHATE ION | | Authors: | Bourne, Y, Arvai, A.S, Tainer, J.A. | | Deposit date: | 1995-11-22 | | Release date: | 1996-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of the human cell cycle protein CksHs1: single domain fold with similarity to kinase N-lobe domain.
J.Mol.Biol., 249, 1995
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1N0J
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3HEK
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