2OBQ
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![BU of 2obq by Molmil](/molmil-images/mine/2obq) | Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | Descriptor: | Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC0
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![BU of 2oc0 by Molmil](/molmil-images/mine/2oc0) | Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC7
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![BU of 2oc7 by Molmil](/molmil-images/mine/2oc7) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC8
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![BU of 2oc8 by Molmil](/molmil-images/mine/2oc8) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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3KSQ
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![BU of 3ksq by Molmil](/molmil-images/mine/3ksq) | Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyltransferase, CAAX box, ... | Authors: | Zhu, H.Y, Cooper, A.B, Njoroge, G, Kirschmeier, P, Strickland, C, Hruza, A, Girijavallabhan, V.M. | Deposit date: | 2009-11-23 | Release date: | 2010-01-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of C-imidazole azaheptapyridine FPT inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4FS4
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![BU of 4fs4 by Molmil](/molmil-images/mine/4fs4) | Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Stamford, A. | Deposit date: | 2012-06-26 | Release date: | 2012-10-10 | Last modified: | 2014-07-23 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase. ACS Med Chem Lett, 3, 2012
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7RNI
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7RN5
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7TB1
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![BU of 7tb1 by Molmil](/molmil-images/mine/7tb1) | Crystal structure of STUB1 with a macrocyclic peptide | Descriptor: | 1,3-bis(sulfanyl)propan-2-one, ALA-CYS-SER-SER-ILE-TRP-CYS-PRO-ASP-GLY, E3 ubiquitin-protein ligase CHIP | Authors: | Bahmanjah, S, Klein, D.J. | Deposit date: | 2021-12-21 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.785 Å) | Cite: | Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1. J.Med.Chem., 2022
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2R2L
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![BU of 2r2l by Molmil](/molmil-images/mine/2r2l) | Structure of Farnesyl Protein Transferase bound to PB-93 | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyltransferase subunit alpha, Farnesyltransferase subunit beta, ... | Authors: | Strickland, C.O, Voorhis, W. | Deposit date: | 2007-08-27 | Release date: | 2008-03-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob.Agents Chemother., 51, 2007
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3TH9
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![BU of 3th9 by Molmil](/molmil-images/mine/3th9) | Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor | Descriptor: | Gag-Pol polyprotein, tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | Authors: | Orth, P. | Deposit date: | 2011-08-18 | Release date: | 2011-09-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Design, Synthesis, and X-ray Crystallographic Analysis of a Novel Class of HIV-1 Protease Inhibitors. J.Med.Chem., 54, 2011
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2QP8
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![BU of 2qp8 by Molmil](/molmil-images/mine/2qp8) | Structure of BACE Bound to SCH734723 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-23 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2QK5
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![BU of 2qk5 by Molmil](/molmil-images/mine/2qk5) | Structure of BACE1 bound to SCH626485 | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-10 | Release date: | 2008-03-11 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2QMG
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![BU of 2qmg by Molmil](/molmil-images/mine/2qmg) | Structure of BACE Bound to SCH745966 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-18 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor. Bioorg.Med.Chem.Lett., 18, 2008
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2QMF
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![BU of 2qmf by Molmil](/molmil-images/mine/2qmf) | Structure of BACE Bound to SCH735310 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2QMD
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![BU of 2qmd by Molmil](/molmil-images/mine/2qmd) | Structure of BACE Bound to SCH722924 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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5DK3
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![BU of 5dk3 by Molmil](/molmil-images/mine/5dk3) | Crystal Structure of Pembrolizumab, a full length IgG4 antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain, ... | Authors: | Scapin, G, Prosise, W, Reichert, P. | Deposit date: | 2015-09-02 | Release date: | 2015-11-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure of full-length human anti-PD1 therapeutic IgG4 antibody pembrolizumab. Nat.Struct.Mol.Biol., 22, 2015
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4XX4
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![BU of 4xx4 by Molmil](/molmil-images/mine/4xx4) | |
4XX3
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4S1G
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6BFB
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![BU of 6bfb by Molmil](/molmil-images/mine/6bfb) | Crystal structure of a F. nucleatum FMN riboswitch bound to WG-3 | Descriptor: | 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid, MAGNESIUM ION, RNA (54-MER), ... | Authors: | Rizvi, N.F, Fischmann, T.O. | Deposit date: | 2017-10-26 | Release date: | 2018-02-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Discovery of Selective RNA-Binding Small Molecules by Affinity-Selection Mass Spectrometry. ACS Chem. Biol., 13, 2018
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8F1D
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![BU of 8f1d by Molmil](/molmil-images/mine/8f1d) | Voltage-gated potassium channel Kv3.1 apo | Descriptor: | CHOLESTEROL, POTASSIUM ION, Potassium voltage-gated channel subfamily C member 1, ... | Authors: | Chen, Y, Ishchenko, A. | Deposit date: | 2022-11-04 | Release date: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.94 Å) | Cite: | Identification and structural and biophysical characterization of a positive modulator of human Kv3.1 channels. Proc.Natl.Acad.Sci.USA, 120, 2023
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8F1C
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![BU of 8f1c by Molmil](/molmil-images/mine/8f1c) | Voltage-gated potassium channel Kv3.1 with novel positive modulator (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one (compound 4) | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one, POTASSIUM ION, ... | Authors: | Chen, Y, Ishchenko, A. | Deposit date: | 2022-11-04 | Release date: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Identification and structural and biophysical characterization of a positive modulator of human Kv3.1 channels. Proc.Natl.Acad.Sci.USA, 120, 2023
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5HMI
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![BU of 5hmi by Molmil](/molmil-images/mine/5hmi) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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7LF2
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![BU of 7lf2 by Molmil](/molmil-images/mine/7lf2) | Trimeric human Arginase 1 in complex with mAb4 | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb4 monoclonal antibody heavy chain, ... | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | Deposit date: | 2021-01-15 | Release date: | 2021-09-01 | Method: | ELECTRON MICROSCOPY (3.72 Å) | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action. Commun Biol, 4, 2021
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