3HRF
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![BU of 3hrf by Molmil](/molmil-images/mine/3hrf) | Crystal structure of Human PDK1 kinase domain in complex with an allosteric activator bound to the PIF-pocket | Descriptor: | (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid, 3-phosphoinositide-dependent protein kinase 1, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Hindie, V, Alzari, P.M, Biondi, R.M. | Deposit date: | 2009-06-09 | Release date: | 2009-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and allosteric effects of low-molecular-weight activators on the protein kinase PDK1. Nat.Chem.Biol., 5, 2009
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6DFH
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![BU of 6dfh by Molmil](/molmil-images/mine/6dfh) | BG505 MD64 N332-GT2 SOSIP trimer in complex with germline-reverted BG18 fragment antigen binding | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | Authors: | Ozorowski, G, Steichen, J.M, Schief, W.R, Ward, A.B. | Deposit date: | 2018-05-14 | Release date: | 2019-11-06 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.85 Å) | Cite: | A generalized HIV vaccine design strategy for priming of broadly neutralizing antibody responses. Science, 366, 2019
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6DFG
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![BU of 6dfg by Molmil](/molmil-images/mine/6dfg) | BG505 MD39 SOSIP trimer in complex with mature BG18 fragment antigen binding | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | Authors: | Ozorowski, G, Steichen, J.M, Schief, W.R, Ward, A.B. | Deposit date: | 2018-05-14 | Release date: | 2019-11-06 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.42 Å) | Cite: | A generalized HIV vaccine design strategy for priming of broadly neutralizing antibody responses. Science, 366, 2019
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4FCB
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![BU of 4fcb by Molmil](/molmil-images/mine/4fcb) | Potent and Selective Phosphodiesterase 10A Inhibitors | Descriptor: | 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline, MAGNESIUM ION, ZINC ION, ... | Authors: | Parris, K.D. | Deposit date: | 2012-05-24 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel triazines as potent and selective phosphodiesterase 10A inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4FCD
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![BU of 4fcd by Molmil](/molmil-images/mine/4fcd) | Potent and Selective Phosphodiesterase 10A Inhibitors | Descriptor: | 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Parris, K.D. | Deposit date: | 2012-05-24 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Novel triazines as potent and selective phosphodiesterase 10A inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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5JP2
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![BU of 5jp2 by Molmil](/molmil-images/mine/5jp2) | |
4UPH
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![BU of 4uph by Molmil](/molmil-images/mine/4uph) | Crystal Structure of Phosphonate Monoester Hydrolase of Agrobacterium radiobacter | Descriptor: | CHLORIDE ION, MAGNESIUM ION, SULFATASE (SULFURIC ESTER HYDROLASE) PROTEIN | Authors: | Fischer, G, Loo, B.v, Hyvonen, M, Hollfelder, F. | Deposit date: | 2014-06-17 | Release date: | 2015-07-01 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Balancing Specificity and Promiscuity in Enzyme Evolution: Multidimensional Activity Transitions in the Alkaline Phosphatase Superfamily. J.Am.Chem.Soc., 141, 2019
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4UPL
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![BU of 4upl by Molmil](/molmil-images/mine/4upl) | Dimeric sulfatase SpAS2 from Silicibacter pomeroyi | Descriptor: | SULFATASE FAMILY PROTEIN, ZINC ION | Authors: | Jonas, S, van Loo, B, Hollfelder, F, Hyvonen, M. | Deposit date: | 2014-06-17 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Balancing Specificity and Promiscuity in Enzyme Evolution: Multidimensional Activity Transitions in the Alkaline Phosphatase Superfamily. J.Am.Chem.Soc., 141, 2019
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4UPI
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![BU of 4upi by Molmil](/molmil-images/mine/4upi) | Dimeric sulfatase SpAS1 from Silicibacter pomeroyi | Descriptor: | SULFATASE FAMILY PROTEIN, ZINC ION | Authors: | Jonas, S, van Loo, B, Hollfelder, F, Hyvonen, M. | Deposit date: | 2014-06-17 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Balancing Specificity and Promiscuity in Enzyme Evolution: Multidimensional Activity Transitions in the Alkaline Phosphatase Superfamily. J.Am.Chem.Soc., 141, 2019
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4UPK
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![BU of 4upk by Molmil](/molmil-images/mine/4upk) | |
6XX0
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![BU of 6xx0 by Molmil](/molmil-images/mine/6xx0) | Crystal structure of NEMO in complex with Ubv-LIN | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b, ... | Authors: | Akutsu, M, Skenderovic, A, Garcia-Pardo, J, Maculins, T, Dikic, I. | Deposit date: | 2020-01-26 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms. Cell Chem Biol, 27, 2020
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8BB1
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![BU of 8bb1 by Molmil](/molmil-images/mine/8bb1) | |
6YEK
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![BU of 6yek by Molmil](/molmil-images/mine/6yek) | Crystal structure of human NEMO apo form | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b | Authors: | Garcia-Pardo, J, Akutsu, M, Busse, P, Skenderovic, A, Maculins, T, Dikic, I. | Deposit date: | 2020-03-25 | Release date: | 2021-03-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms. Cell Chem Biol, 27, 2020
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6NFC
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![BU of 6nfc by Molmil](/molmil-images/mine/6nfc) | BG505 MD64 N332-GT5 SOSIP trimer in complex with BG18-like precursor HMP42 fragmentantigen binding and base-binding RM20A3 fragment antigen binding | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG18-like precursor HMP42 fragment antigen binding heavy chain, ... | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | Deposit date: | 2018-12-19 | Release date: | 2019-11-06 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | A generalized HIV vaccine design strategy for priming of broadly neutralizing antibody responses. Science, 366, 2019
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6NF5
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![BU of 6nf5 by Molmil](/molmil-images/mine/6nf5) | BG505 MD64 N332-GT5 SOSIP trimer in complex with BG18-like precursor HMP1 fragmentantigen binding and base-binding RM20A3 fragment antigen binding | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG18-like precursor HMP1 fragment antigen binding heavy chain, ... | Authors: | Ozorowski, G, Torres, J.L, Steichen, J.M, Schief, W.R, Ward, A.B. | Deposit date: | 2018-12-18 | Release date: | 2019-11-06 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | A generalized HIV vaccine design strategy for priming of broadly neutralizing antibody responses. Science, 366, 2019
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3V6E
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![BU of 3v6e by Molmil](/molmil-images/mine/3v6e) | Crystal Structure of USP2 and a mutant form of Ubiquitin | Descriptor: | CHLORIDE ION, GLYCEROL, Ubiquitin, ... | Authors: | Neculai, M, Ernst, A, Sidhu, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-19 | Release date: | 2012-12-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A strategy for modulation of enzymes in the ubiquitin system. Science, 339, 2013
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4I6L
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5L8D
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5M4N
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![BU of 5m4n by Molmil](/molmil-images/mine/5m4n) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4P
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![BU of 5m4p by Molmil](/molmil-images/mine/5m4p) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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3S41
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![BU of 3s41 by Molmil](/molmil-images/mine/3s41) | Glucokinase in complex with activator and glucose | Descriptor: | Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2011-05-18 | Release date: | 2011-09-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus MEDCHEMCOMM, 2, 2011
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5M4H
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![BU of 5m4h by Molmil](/molmil-images/mine/5m4h) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4M
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![BU of 5m4m by Molmil](/molmil-images/mine/5m4m) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4K
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![BU of 5m4k by Molmil](/molmil-images/mine/5m4k) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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8PH4
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![BU of 8ph4 by Molmil](/molmil-images/mine/8ph4) | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | Deposit date: | 2023-06-18 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies. Acs Chem.Biol., 19, 2024
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