8VY4
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![BU of 8vy4 by Molmil](/molmil-images/mine/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 | 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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6MNH
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![BU of 6mnh by Molmil](/molmil-images/mine/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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6VGI
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![BU of 6vgi by Molmil](/molmil-images/mine/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
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![BU of 6vgc by Molmil](/molmil-images/mine/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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4JPG
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![BU of 4jpg by Molmil](/molmil-images/mine/4jpg) | 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2 | Authors: | Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C. | Deposit date: | 2013-03-19 | Release date: | 2013-05-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators. Bioorg.Med.Chem.Lett., 23, 2013
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1OS5
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![BU of 1os5 by Molmil](/molmil-images/mine/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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6VL4
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![BU of 6vl4 by Molmil](/molmil-images/mine/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: | 2020-12-16 | 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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8F60
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![BU of 8f60 by Molmil](/molmil-images/mine/8f60) | anti-BTLA monoclonal antibody r23C8 in complex with BTLA | Descriptor: | ACETATE ION, B- and T-lymphocyte attenuator, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hendle, J, Atwell, S, Lieu, R, Hickey, M, Weichert, K. | Deposit date: | 2022-11-15 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Epitope topography of agonist antibodies to the checkpoint inhibitory receptor BTLA. Structure, 31, 2023
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8F6O
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![BU of 8f6o by Molmil](/molmil-images/mine/8f6o) | anti-BTLA monoclonal antibody h22B3 in complex with BTLA | Descriptor: | B- and T-lymphocyte attenuator, h22B3 Fab heavy chain, h22B3 Fab light chain | Authors: | Hendle, J, Atwell, S, Lieu, R, Hickey, M, Weichert, K. | Deposit date: | 2022-11-16 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Epitope topography of agonist antibodies to the checkpoint inhibitory receptor BTLA. Structure, 31, 2023
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8F6L
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![BU of 8f6l by Molmil](/molmil-images/mine/8f6l) | anti-BTLA monoclonal antibody h25F7 in complex with BTLA | Descriptor: | B- and T-lymphocyte attenuator, h25F7 Fab heavy chain, h25F7 Fab light chain | Authors: | Hendle, J, Atwell, S, Lieu, R, Hickey, M, Weichert, K. | Deposit date: | 2022-11-16 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Epitope topography of agonist antibodies to the checkpoint inhibitory receptor BTLA. Structure, 31, 2023
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1N0N
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![BU of 1n0n by Molmil](/molmil-images/mine/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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4DCH
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![BU of 4dch by Molmil](/molmil-images/mine/4dch) | Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations | Descriptor: | (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Greasley, S.E, Hickey, M, Feng, J, Garcia, E. | Deposit date: | 2012-01-17 | Release date: | 2012-02-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS. J.Biol.Chem., 287, 2012
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3RWP
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![BU of 3rwp by Molmil](/molmil-images/mine/3rwp) | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | Authors: | Greasley, S.E, Hickey, M, Ferre, R.-A, Krauss, M, Cronin, C. | Deposit date: | 2011-05-09 | Release date: | 2011-11-16 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1). J.Med.Chem., 54, 2011
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3RLQ
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![BU of 3rlq by Molmil](/molmil-images/mine/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
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![BU of 3rlp by Molmil](/molmil-images/mine/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
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![BU of 3rlr by Molmil](/molmil-images/mine/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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