7AU4
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![BU of 7au4 by Molmil](/molmil-images/mine/7au4) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 | Descriptor: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-11-02 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7B2J
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![BU of 7b2j by Molmil](/molmil-images/mine/7b2j) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | Descriptor: | 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Talibov, V.O. | Deposit date: | 2020-11-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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6W3F
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![BU of 6w3f by Molmil](/molmil-images/mine/6w3f) | |
6W40
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![BU of 6w40 by Molmil](/molmil-images/mine/6w40) | |
6VSL
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![BU of 6vsl by Molmil](/molmil-images/mine/6vsl) | Crystal structure of a human fucosylated IgG1 Fc expressed in tobacco plants (Nicotiana benthamiana) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-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 | Authors: | Tolbert, W.D, Pazgier, M. | Deposit date: | 2020-02-11 | Release date: | 2021-02-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Enhanced Ability of Plant-Derived PGT121 Glycovariants To Eliminate HIV-1-Infected Cells. J.Virol., 95, 2021
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6VSZ
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![BU of 6vsz by Molmil](/molmil-images/mine/6vsz) | Crystal structure of a human afucosylated IgG1 Fc expressed in tobacco plants (Nicotiana benthamiana) | Descriptor: | Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Tolbert, W.D, Pazgier, M. | Deposit date: | 2020-02-12 | Release date: | 2021-02-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Enhanced Ability of Plant-Derived PGT121 Glycovariants To Eliminate HIV-1-Infected Cells. J.Virol., 95, 2021
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6W3W
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![BU of 6w3w by Molmil](/molmil-images/mine/6w3w) | An enumerative algorithm for de novo design of proteins with diverse pocket structures | Descriptor: | DENOVO NTF2, NITRATE ION | Authors: | Bera, A.K, Basanta, B, Dimaio, F, Sankaran, B, Baker, D. | Deposit date: | 2020-03-09 | Release date: | 2020-04-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | An enumerative algorithm for de novo design of proteins with diverse pocket structures. Proc.Natl.Acad.Sci.USA, 117, 2020
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2QT9
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![BU of 2qt9 by Molmil](/molmil-images/mine/2qt9) | Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | Descriptor: | (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2007-08-01 | Release date: | 2007-11-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett., 17, 2007
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2QTB
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![BU of 2qtb by Molmil](/molmil-images/mine/2qtb) | Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | Descriptor: | (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2007-08-01 | Release date: | 2007-11-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett., 17, 2007
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7RZP
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![BU of 7rzp by Molmil](/molmil-images/mine/7rzp) | Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae R2866 | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Dihydropteridine reductase, ... | Authors: | Maltseva, N, Kim, Y, Endres, M, Crofts, T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-08-27 | Release date: | 2021-09-29 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Functional and Structural Characterization of Diverse NfsB Chloramphenicol Reductase Enzymes from Human Pathogens. Microbiol Spectr, 10, 2022
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7S14
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![BU of 7s14 by Molmil](/molmil-images/mine/7s14) | Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae 86-028NP | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Kim, Y, Maltseva, N, Endres, M, Crofts, T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-08-31 | Release date: | 2021-10-06 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Functional and Structural Characterization of Diverse NfsB Chloramphenicol Reductase Enzymes from Human Pathogens. Microbiol Spectr, 10, 2022
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7RZL
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![BU of 7rzl by Molmil](/molmil-images/mine/7rzl) | Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae R2846 in complex with 4-nitrophenol | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN MONONUCLEOTIDE, ... | Authors: | Maltseva, N, Kim, Y, Endres, M, Crofts, T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-08-27 | Release date: | 2021-09-29 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Functional and Structural Characterization of Diverse NfsB Chloramphenicol Reductase Enzymes from Human Pathogens. Microbiol Spectr, 10, 2022
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7S1A
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![BU of 7s1a by Molmil](/molmil-images/mine/7s1a) | Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae Rd KW20 | Descriptor: | ACETIC ACID, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ... | Authors: | Maltseva, N, Kim, Y, Endres, M, Crofts, T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-09-01 | Release date: | 2021-10-06 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Functional and Structural Characterization of Diverse NfsB Chloramphenicol Reductase Enzymes from Human Pathogens. Microbiol Spectr, 10, 2022
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6SHO
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![BU of 6sho by Molmil](/molmil-images/mine/6sho) | |
6SIJ
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![BU of 6sij by Molmil](/molmil-images/mine/6sij) | SAD structure of Hen Egg White Lysozyme recovered by continuous rotation data collection and multivariate analysis of Friedel pairs | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6SIK
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![BU of 6sik by Molmil](/molmil-images/mine/6sik) | SAD structure of Hen Egg White Lysozyme recovered by continuous rotation data collection and univariate analysis | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61007011 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6SIL
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![BU of 6sil by Molmil](/molmil-images/mine/6sil) | SAD structure of Hen Egg White Lysozyme recovered by inverse beam geometry data collection and multivariate analysis of Friedel pairs | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6SIM
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![BU of 6sim by Molmil](/molmil-images/mine/6sim) | SAD structure of Hen Egg White Lysozyme recovered by inverse beam geometry data collection and univariate analysis | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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5T4H
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![BU of 5t4h by Molmil](/molmil-images/mine/5t4h) | Human DPP4 in complex with ligand 34n | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-08-29 | Release date: | 2016-10-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors. Bioorg.Med.Chem., 24, 2016
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5T4B
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![BU of 5t4b by Molmil](/molmil-images/mine/5t4b) | Human DPP4 in complex with a ligand 34a | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-08-29 | Release date: | 2016-10-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors. Bioorg.Med.Chem., 24, 2016
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7U97
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![BU of 7u97 by Molmil](/molmil-images/mine/7u97) | SAAV pH 4.0 capsid structure | Descriptor: | Capsid protein | Authors: | Mietzsch, M, McKenna, R. | Deposit date: | 2022-03-10 | Release date: | 2022-04-13 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Characterization of the Serpentine Adeno-Associated Virus (SAAV) Capsid Structure: Receptor Interactions and Antigenicity. J.Virol., 96, 2022
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7U95
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![BU of 7u95 by Molmil](/molmil-images/mine/7u95) | SAAV pH 6.0 capsid structure | Descriptor: | Capsid protein | Authors: | Mietzsch, M, McKenna, R. | Deposit date: | 2022-03-10 | Release date: | 2022-04-13 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (2.73 Å) | Cite: | Characterization of the Serpentine Adeno-Associated Virus (SAAV) Capsid Structure: Receptor Interactions and Antigenicity. J.Virol., 96, 2022
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7U96
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![BU of 7u96 by Molmil](/molmil-images/mine/7u96) | SAAV pH 5.5 capsid structure | Descriptor: | Capsid protein | Authors: | Mietzsch, M, McKenna, R. | Deposit date: | 2022-03-10 | Release date: | 2022-04-13 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (2.14 Å) | Cite: | Characterization of the Serpentine Adeno-Associated Virus (SAAV) Capsid Structure: Receptor Interactions and Antigenicity. J.Virol., 96, 2022
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7U94
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![BU of 7u94 by Molmil](/molmil-images/mine/7u94) | SAAV pH 7.4 capsid structure | Descriptor: | Capsid protein | Authors: | Mietzsch, M, McKenna, R. | Deposit date: | 2022-03-10 | Release date: | 2022-04-13 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Characterization of the Serpentine Adeno-Associated Virus (SAAV) Capsid Structure: Receptor Interactions and Antigenicity. J.Virol., 96, 2022
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5T4E
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![BU of 5t4e by Molmil](/molmil-images/mine/5t4e) | Human DPP4 in complex with ligand 19a | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-08-29 | Release date: | 2016-10-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors. Bioorg.Med.Chem., 24, 2016
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