7X36
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![BU of 7x36 by Molmil](/molmil-images/mine/7x36) | Crystal Structure of hetero-Diels-Alderase EupfF | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhou, J, Lu, J. | Deposit date: | 2022-02-28 | Release date: | 2023-04-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Calcium-dependent glycosylated enzyme in the tandem hetero-Diels-Alder reaction To Be Published
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6GUZ
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![BU of 6guz by Molmil](/molmil-images/mine/6guz) | Ground state structure of Archaerhodopsin-3 obtained from LCP crystals using a thin-film sandwich at room temperature | Descriptor: | Archaerhodopsin-3, CALCIUM ION, CHLORIDE ION, ... | Authors: | Moraes, I, Judge, P.J, Bada Juarez, J.F, Vinals, J, Axford, D, Watts, A. | Deposit date: | 2018-06-19 | Release date: | 2019-10-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Room temperature structure of the Archaerhodopsin-3 obtained from LCP crystals using a thin-film sandwich To Be Published
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3TZV
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![BU of 3tzv by Molmil](/molmil-images/mine/3tzv) | Crystal structure of an iNKT TCR in complex with CD1d-lysophosphatidylcholine | Descriptor: | (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide, Antigen-presenting glycoprotein CD1d, Beta-2-microglobulin, ... | Authors: | Lopez-Sagaseta, J, Adams, E.J. | Deposit date: | 2011-09-27 | Release date: | 2012-04-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.056 Å) | Cite: | Lysophospholipid presentation by CD1d and recognition by a human Natural Killer T-cell receptor. Embo J., 31, 2012
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6GHA
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![BU of 6gha by Molmil](/molmil-images/mine/6gha) | USP15 catalytic domain structure | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 15,Ubiquitin carboxyl-terminal hydrolase 15, ZINC ION | Authors: | Ward, S.J, Gratton, H.E, Caulton, S.G, Emsley, J, Dreveny, I. | Deposit date: | 2018-05-06 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The structure of the deubiquitinase USP15 reveals a misaligned catalytic triad and an open ubiquitin-binding channel. J. Biol. Chem., 293, 2018
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2XC4
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![BU of 2xc4 by Molmil](/molmil-images/mine/2xc4) | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | Descriptor: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | Deposit date: | 2010-04-16 | Release date: | 2010-08-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate. Bioorg.Med.Chem., 20, 2010
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4NFC
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![BU of 4nfc by Molmil](/molmil-images/mine/4nfc) | Structure of paired immunoglobulin-like type 2 receptor (PILR ) | Descriptor: | Paired immunoglobulin-like type 2 receptor beta | Authors: | Lu, Q, Lu, G, Qi, J, Li, Y, Zhang, Y, Wang, H, Fan, Z, Yan, J, Gao, G.F. | Deposit date: | 2013-10-31 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | PILR alpha and PILR beta have a siglec fold and provide the basis of binding to sialic acid Proc.Natl.Acad.Sci.USA, 111, 2014
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7V12
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![BU of 7v12 by Molmil](/molmil-images/mine/7v12) | Factor XIa in Complex with Compound 2f | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V0Z
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![BU of 7v0z by Molmil](/molmil-images/mine/7v0z) | Factor XIa in Complex with Compound 2a | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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2XC0
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![BU of 2xc0 by Molmil](/molmil-images/mine/2xc0) | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | Deposit date: | 2010-04-15 | Release date: | 2010-08-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate. Bioorg.Med.Chem., 20, 2010
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4NN2
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![BU of 4nn2 by Molmil](/molmil-images/mine/4nn2) | Protein Crystal Structure of Human Borjeson-Forssman-Lehmann Syndrome Associated Protein PHF6 | Descriptor: | GLYCEROL, PHD finger protein 6, ZINC ION | Authors: | Liu, Z, Li, F, Zhang, J, Mei, Y, Wu, J, Shi, Y. | Deposit date: | 2013-11-16 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.472 Å) | Cite: | Crystal Structure of the second extended PHD domain of human PHF6 protein J.Biol.Chem., 2014
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7V10
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![BU of 7v10 by Molmil](/molmil-images/mine/7v10) | Factor XIa in Complex with Compound 2d | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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2UZC
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![BU of 2uzc by Molmil](/molmil-images/mine/2uzc) | Structure of human PDLIM5 in complex with the C-terminal peptide of human alpha-actinin-1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PDZ AND LIM DOMAIN 5 | Authors: | Bunkoczi, G, Elkins, J, Salah, E, Burgess-Brown, N, Papagrigoriou, E, Pike, A.C.W, Turnbull, A, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Doyle, D. | Deposit date: | 2007-04-27 | Release date: | 2007-05-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms. Protein Sci., 19, 2010
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4GHI
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![BU of 4ghi by Molmil](/molmil-images/mine/4ghi) | Crystal structure of the high affinity heterodimer of HIF2 alpha and ARNT C-terminal PAS domains in complex with a benzoxadiazole antagonist | Descriptor: | Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1, N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine | Authors: | Scheuermann, T.H, Key, J, Tambar, U.K, Bruick, R.K, Gardner, K.H. | Deposit date: | 2012-08-07 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Allosteric inhibition of hypoxia inducible factor-2 with small molecules. Nat.Chem.Biol., 9, 2013
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6ES9
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![BU of 6es9 by Molmil](/molmil-images/mine/6es9) | Methylsuccinyl-CoA dehydrogenase of Paracoccus denitrificans with bound flavin adenine dinucleotide | Descriptor: | Acyl-CoA dehydrogenase, COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Zarzycki, J, Schwander, T, Erb, T.J. | Deposit date: | 2017-10-19 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structural basis for substrate specificity of methylsuccinyl-CoA dehydrogenase, an unusual member of the acyl-CoA dehydrogenase family. J. Biol. Chem., 293, 2018
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7V3L
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![BU of 7v3l by Molmil](/molmil-images/mine/7v3l) | MERS S ectodomain trimer in complex with neutralizing antibody 6516 | Descriptor: | Spike glycoprotein, antibody H, antibody L | Authors: | Wang, X, Zhao, J, Wang, Z, Wang, Y, Zeng, J. | Deposit date: | 2021-08-10 | Release date: | 2022-08-17 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | MERS S ectodomain trimer in complex with neutralizing antibody 6516 to be published
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2UUP
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![BU of 2uup by Molmil](/molmil-images/mine/2uup) | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | Descriptor: | N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | Deposit date: | 2007-03-06 | Release date: | 2008-03-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme. J. Med. Chem., 51, 2008
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2V1W
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![BU of 2v1w by Molmil](/molmil-images/mine/2v1w) | Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1 | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ... | Authors: | Soundararajan, M, Shrestha, L, Pike, A.C.W, Salah, E, Burgess-Brown, N, Elkins, J, Umeano, C, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D. | Deposit date: | 2007-05-30 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms. Protein Sci., 19, 2010
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4FZ3
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![BU of 4fz3 by Molmil](/molmil-images/mine/4fz3) | Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | Authors: | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | Deposit date: | 2012-07-06 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
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4MDC
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![BU of 4mdc by Molmil](/molmil-images/mine/4mdc) | Crystal structure of glutathione S-transferase from Sinorhizobium meliloti 1021, NYSGRC target 021389 | Descriptor: | GLYCEROL, Putative glutathione S-transferase | Authors: | Shabalin, I.G, Bacal, P, Cooper, D.R, Stead, M, Ahmed, M, Hammonds, J, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-08-22 | Release date: | 2013-09-04 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal structure of glutathione S-transferase from Sinorhizobium meliloti 1021 To be Published
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7VTC
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![BU of 7vtc by Molmil](/molmil-images/mine/7vtc) | Crystal structure of MERS main protease in complex with PF07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Zhang, J, Li, J. | Deposit date: | 2021-10-28 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53865623 Å) | Cite: | Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. J.Virol., 96, 2022
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6E1L
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![BU of 6e1l by Molmil](/molmil-images/mine/6e1l) | GRN3Ala | Descriptor: | Granulin | Authors: | Dastpeyman, M, Bansal, P, Wilson, D, Sotillo, J, Brindley, P, Loukas, A, Smout, M, Daly, N. | Deposit date: | 2018-07-10 | Release date: | 2019-02-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Structural Variants of a Liver Fluke Derived Granulin Peptide Potently Stimulate Wound Healing. J. Med. Chem., 61, 2018
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7VLQ
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![BU of 7vlq by Molmil](/molmil-images/mine/7vlq) | Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup P212121 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Zhou, X.L, Zhong, F.L, Lin, C, Zhang, J, Li, J. | Deposit date: | 2021-10-05 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.939106 Å) | Cite: | Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. J.Virol., 96, 2022
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7VLO
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![BU of 7vlo by Molmil](/molmil-images/mine/7vlo) | Crystal structure of SARS coronavirus main protease in complex with PF07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Li, J, Zhang, J. | Deposit date: | 2021-10-05 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.0227 Å) | Cite: | Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. J.Virol., 96, 2022
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7VLP
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![BU of 7vlp by Molmil](/molmil-images/mine/7vlp) | Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup P1211 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, Replicase polyprotein 1a | Authors: | Zhou, X.L, Zhong, F.L, Lin, C, Li, J, Zhang, J. | Deposit date: | 2021-10-05 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.50251937 Å) | Cite: | Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. J.Virol., 96, 2022
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1LPL
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![BU of 1lpl by Molmil](/molmil-images/mine/1lpl) | Structural Genomics of Caenorhabditis elegans: CAP-Gly domain of F53F4.3 | Descriptor: | Hypothetical 25.4 kDa protein F53F4.3 in chromosome V | Authors: | Li, S, Finley, J, Liu, Z.-J, Qiu, S.H, Luan, C.H, Carson, M, Tsao, J, Johnson, D, Lin, G, Zhao, J, Thomas, W, Nagy, L.A, Sha, B, DeLucas, L.J, Wang, B.-C, Luo, M, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2002-05-08 | Release date: | 2002-05-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal Structure of the
Cytoskeleton-associated Protein
Glycine-rich (CAP-Gly) Domain J.Biol.Chem., 277, 2002
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