4U8C
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![BU of 4u8c by Molmil](/molmil-images/mine/4u8c) | Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1409 | Descriptor: | 2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole], DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Zhu, W, Oldfield, E. | Deposit date: | 2014-08-01 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Antibacterial drug leads: DNA and enzyme multitargeting. J.Med.Chem., 58, 2015
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4U8B
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![BU of 4u8b by Molmil](/molmil-images/mine/4u8b) | Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1358 | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide | Authors: | Zhu, W, Oldfield, E. | Deposit date: | 2014-08-01 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Antibacterial drug leads: DNA and enzyme multitargeting. J.Med.Chem., 58, 2015
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4U8A
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![BU of 4u8a by Molmil](/molmil-images/mine/4u8a) | Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1503 | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide | Authors: | Zhu, W, Oldfield, E. | Deposit date: | 2014-08-01 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Antibacterial drug leads: DNA and enzyme multitargeting. J.Med.Chem., 58, 2015
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4U82
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![BU of 4u82 by Molmil](/molmil-images/mine/4u82) | Structure of S. aureus undecaprenyl diphosphate synthase in complex with FSPP and sulfate | Descriptor: | Isoprenyl transferase, MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE, ... | Authors: | Zhu, W, Oldfield, E. | Deposit date: | 2014-07-31 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Antibacterial drug leads: DNA and enzyme multitargeting. J.Med.Chem., 58, 2015
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8EFP
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![BU of 8efp by Molmil](/molmil-images/mine/8efp) | |
8ET1
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![BU of 8et1 by Molmil](/molmil-images/mine/8et1) | |
8ET2
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![BU of 8et2 by Molmil](/molmil-images/mine/8et2) | CryoEM structure of the GSDMB pore | Descriptor: | Isoform 1 of Gasdermin-B | Authors: | Wang, C, Ruan, J. | Deposit date: | 2022-10-15 | Release date: | 2023-03-29 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (4.96 Å) | Cite: | Structural basis for GSDMB pore formation and its targeting by IpaH7.8. Nature, 616, 2023
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5XXH
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![BU of 5xxh by Molmil](/molmil-images/mine/5xxh) | Crystal Structure Analysis of the CBP | Descriptor: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M. | Deposit date: | 2017-07-04 | Release date: | 2018-06-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer. Eur J Med Chem, 147, 2018
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4GA3
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![BU of 4ga3 by Molmil](/molmil-images/mine/4ga3) | Crystal Structure of Human Farnesyl Diphosphate Synthase in Complex with BPH-1260 | Descriptor: | 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | Authors: | Liu, Y.-L, Zhang, Y, Oldfield, E. | Deposit date: | 2012-07-24 | Release date: | 2013-05-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Chemo-Immunotherapeutic Anti-Malarials Targeting Isoprenoid Biosynthesis. ACS MED.CHEM.LETT., 4, 2013
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5KQZ
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![BU of 5kqz by Molmil](/molmil-images/mine/5kqz) | Protease E35D-CaP2 | Descriptor: | N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, Protease | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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4H2O
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![BU of 4h2o by Molmil](/molmil-images/mine/4h2o) | |
5KQY
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![BU of 5kqy by Molmil](/molmil-images/mine/5kqy) | Protease E35D-DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease E35D-DRV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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4H2J
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![BU of 4h2j by Molmil](/molmil-images/mine/4h2j) | |
5KR1
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![BU of 5kr1 by Molmil](/molmil-images/mine/5kr1) | Protease PR5-DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease PR5-DRV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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3WSA
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![BU of 3wsa by Molmil](/molmil-images/mine/3wsa) | The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts Synergistically with Posaconazole | Descriptor: | N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine, Squalene synthase | Authors: | Shang, N, Li, Q, Huang, C.H, Oldfield, E, Guo, R.T. | Deposit date: | 2014-03-05 | Release date: | 2015-04-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | SQ109, a new drug lead for Chagas disease. Antimicrob.Agents Chemother., 59, 2015
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4H8E
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![BU of 4h8e by Molmil](/molmil-images/mine/4h8e) | |
5KQX
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![BU of 5kqx by Molmil](/molmil-images/mine/5kqx) | Protease E35D-SQV | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease E35D-SQV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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5KR0
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![BU of 5kr0 by Molmil](/molmil-images/mine/5kr0) | Protease E35D-APV | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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5KR2
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![BU of 5kr2 by Molmil](/molmil-images/mine/5kr2) | Protease PR5-SQV | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease PR5-SQV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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4H38
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![BU of 4h38 by Molmil](/molmil-images/mine/4h38) | |
5L35
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![BU of 5l35 by Molmil](/molmil-images/mine/5l35) | |
4H3C
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![BU of 4h3c by Molmil](/molmil-images/mine/4h3c) | |
8H3U
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![BU of 8h3u by Molmil](/molmil-images/mine/8h3u) | Inhibitor-bound EP, polyA model | Descriptor: | Enteropeptidase catalytic light chain, Enteropeptidase non-catalytic heavy chain | Authors: | Ding, Z.Y, Huang, H.J. | Deposit date: | 2022-10-09 | Release date: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase. Nat Commun, 13, 2022
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8H3S
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![BU of 8h3s by Molmil](/molmil-images/mine/8h3s) | Substrate-bound EP, polyA model | Descriptor: | Enteropeptidase catalytic light chain, Enteropeptidase non-catalytic heavy chain, Serine protease 1 | Authors: | Ding, Z.Y, Huang, H.J. | Deposit date: | 2022-10-09 | Release date: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase. Nat Commun, 13, 2022
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8HEF
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![BU of 8hef by Molmil](/molmil-images/mine/8hef) | The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | Authors: | Yan, M, Zhang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-04-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Synthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2. Antiviral Res., 213, 2023
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