3N49
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![BU of 3n49 by Molmil](/molmil-images/mine/3n49) | Human FPPS COMPLEX WITH NOV_292 | Descriptor: | FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION, naphtho[2,1-b]thiophen-1-ylacetic acid | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-21 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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4YEJ
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![BU of 4yej by Molmil](/molmil-images/mine/4yej) | Tailspike protein double mutant D339A/E372Q of E. coli bacteriophage HK620 in complex with pentasaccharide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, SODIUM ION, ... | Authors: | Gohlke, U, Broeker, N.K, Heinemann, U, Seckler, R, Barbirz, S. | Deposit date: | 2015-02-24 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enthalpic cost of water removal from a hydrophobic glucose binding cavity on HK620 tailspike protein. to be published
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6XBF
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![BU of 6xbf by Molmil](/molmil-images/mine/6xbf) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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6XBE
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![BU of 6xbe by Molmil](/molmil-images/mine/6xbe) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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6XCI
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![BU of 6xci by Molmil](/molmil-images/mine/6xci) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D | Descriptor: | ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ... | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-03-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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6XDF
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![BU of 6xdf by Molmil](/molmil-images/mine/6xdf) | Crystal structure of IRE1a in complex with G-4100 | Descriptor: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Steinbacher, S, Wang, W. | Deposit date: | 2020-06-10 | Release date: | 2021-04-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
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3E9V
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![BU of 3e9v by Molmil](/molmil-images/mine/3e9v) | Crystal structure of human B-cell Translocation Gene 2 (BTG2) | Descriptor: | 1,2-ETHANEDIOL, Protein BTG2 | Authors: | Sampathkumar, P, Romero, R, Wasserman, S, Hu, S, Maletic, M, Freeman, J, Tarun, G, Atwell, S, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-08-23 | Release date: | 2008-10-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human B-cell Translocation Gene 2 (BTG2) To be Published
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4YQV
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![BU of 4yqv by Molmil](/molmil-images/mine/4yqv) | Glutathione S-transferase Omega 1 bound to covalent inhibitor C4-10 | Descriptor: | 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide, Glutathione S-transferase omega-1 | Authors: | Stuckey, J.A. | Deposit date: | 2015-03-13 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor. Nat Commun, 7, 2016
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6YA3
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![BU of 6ya3 by Molmil](/molmil-images/mine/6ya3) | |
6YA4
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![BU of 6ya4 by Molmil](/molmil-images/mine/6ya4) | |
6YAB
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![BU of 6yab by Molmil](/molmil-images/mine/6yab) | |
6Y9U
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![BU of 6y9u by Molmil](/molmil-images/mine/6y9u) | |
6YAG
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![BU of 6yag by Molmil](/molmil-images/mine/6yag) | |
4YQU
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![BU of 4yqu by Molmil](/molmil-images/mine/4yqu) | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-31 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide | Authors: | Stuckey, J.A. | Deposit date: | 2015-03-13 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor. Nat Commun, 7, 2016
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4YQM
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![BU of 4yqm by Molmil](/molmil-images/mine/4yqm) | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide, Glutathione S-transferase omega-1 | Authors: | Stuckey, J.A. | Deposit date: | 2015-03-13 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor. Nat Commun, 7, 2016
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6YLI
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![BU of 6yli by Molmil](/molmil-images/mine/6yli) | |
6YLD
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![BU of 6yld by Molmil](/molmil-images/mine/6yld) | Crystal structure of Trichoplax adhaerens trBcl-2L2 bound to trBak BH3 | Descriptor: | 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 1, ... | Authors: | D Sa, J, Banjara, S, Kvansakul, M. | Deposit date: | 2020-04-07 | Release date: | 2021-03-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Ancient and conserved functional interplay between Bcl-2 family proteins in the mitochondrial pathway of apoptosis. Sci Adv, 6, 2020
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7BY6
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![BU of 7by6 by Molmil](/molmil-images/mine/7by6) | Plasmodium vivax cytoplasmic Phenylalanyl-tRNA synthetase in complex with BRD1389 | Descriptor: | (3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide, MAGNESIUM ION, Phenylalanyl-tRNA synthetase beta chain, ... | Authors: | Malhotra, N, Manmohan, S, Harlos, K, Melillo, B, Schreiber, S.L, Manickam, Y, Sharma, S. | Deposit date: | 2020-04-21 | Release date: | 2020-11-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.997 Å) | Cite: | Structural basis of malaria parasite phenylalanine tRNA-synthetase inhibition by bicyclic azetidines. Nat Commun, 12, 2021
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6ZFM
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![BU of 6zfm by Molmil](/molmil-images/mine/6zfm) | Structure of alpha-Cobratoxin with a peptide inhibitor | Descriptor: | 3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol, Alpha-cobratoxin, PENTAETHYLENE GLYCOL, ... | Authors: | Kiontke, S, Kummel, D. | Deposit date: | 2020-06-17 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Peptide Inhibitors of the alpha-Cobratoxin-Nicotinic Acetylcholine Receptor Interaction. J.Med.Chem., 63, 2020
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6ZDW
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![BU of 6zdw by Molmil](/molmil-images/mine/6zdw) | |
3PF3
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![BU of 3pf3 by Molmil](/molmil-images/mine/3pf3) | Crystal structure of a mutant (C202A) of Triosephosphate isomerase from Giardia lamblia derivatized with MMTS | Descriptor: | CALCIUM ION, GLYCEROL, SULFATE ION, ... | Authors: | Enriquez-Flores, S, Rodriguez-Romero, A, Hernandez-Santoyo, A, Reyes-Vivas, H. | Deposit date: | 2010-10-27 | Release date: | 2011-06-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | Determining the molecular mechanism of inactivation by chemical modification of triosephosphate isomerase from the human parasite Giardia lamblia: A study for antiparasitic drug design. Proteins, 79, 2011
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2A4R
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![BU of 2a4r by Molmil](/molmil-images/mine/2a4r) | HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | Descriptor: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | Authors: | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | Deposit date: | 2005-06-29 | Release date: | 2006-07-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency. Bioorg.Med.Chem.Lett., 15, 2005
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6XDB
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![BU of 6xdb by Molmil](/molmil-images/mine/6xdb) | Crystal structure of IRE1a in complex with G-6904 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H.A, Weiru, W. | Deposit date: | 2020-06-10 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
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6XDD
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![BU of 6xdd by Molmil](/molmil-images/mine/6xdd) | Crystal structure of IRE1 in complex with G-3053 | Descriptor: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Ackerly-Wallweber, H, Wang, W. | Deposit date: | 2020-06-10 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
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7B17
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![BU of 7b17 by Molmil](/molmil-images/mine/7b17) | SARS-CoV-spike RBD bound to two neutralising nanobodies. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SARS-CoV-2 neutralizing biparatopic nanobody VE,nanobody E from Lama glama,SARS-CoV-2 neutralizing biparatopic nanobody VE,nanobody E from Lama glama, Spike protein S1 | Authors: | Hallberg, B.M, Das, H. | Deposit date: | 2020-11-23 | Release date: | 2021-02-10 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (4.01 Å) | Cite: | Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape Science, 371, 2021
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