8JSM
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![BU of 8jsm by Molmil](/molmil-images/mine/8jsm) | The structure of EBOV L-VP35-RNA complex (conformation 1) | Descriptor: | Polymerase cofactor VP35, RNA-directed RNA polymerase L, The leader sequence of EBOV genome., ... | Authors: | Qi, P, Yi, S. | Deposit date: | 2023-06-20 | Release date: | 2023-09-27 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Molecular mechanism of de novo replication by the Ebola virus polymerase. Nature, 622, 2023
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4PA8
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![BU of 4pa8 by Molmil](/molmil-images/mine/4pa8) | Crystal structure of a de novo retro-aldolase catalyzing asymmetric Michael additions, with a covalently bound product analog | Descriptor: | (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile, GLYCEROL, SULFATE ION, ... | Authors: | Beck, T, Garrabou Pi, X, Hilvert, D. | Deposit date: | 2014-04-07 | Release date: | 2015-04-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A Promiscuous De Novo Retro-Aldolase Catalyzes Asymmetric Michael Additions via Schiff Base Intermediates. Angew.Chem.Int.Ed.Engl., 54, 2015
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5JD2
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![BU of 5jd2 by Molmil](/molmil-images/mine/5jd2) | SFX structure of corestreptavidin-selenobiotin complex | Descriptor: | 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid, Streptavidin | Authors: | DeMirci, H, Hunter, M.S, Boutet, S. | Deposit date: | 2016-04-15 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser. Nat Commun, 7, 2016
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7OZF
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![BU of 7ozf by Molmil](/molmil-images/mine/7ozf) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Fibroblast growth factor receptor 1, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-28 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
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7OZB
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![BU of 7ozb by Molmil](/molmil-images/mine/7ozb) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38. | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 1, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-27 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
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7OZY
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![BU of 7ozy by Molmil](/molmil-images/mine/7ozy) | FGFR2 kinase domain (residues 461-763) in complex with 38. | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 2, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-29 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
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7OZD
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![BU of 7ozd by Molmil](/molmil-images/mine/7ozd) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 34. | Descriptor: | 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-27 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
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2MBL
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![BU of 2mbl by Molmil](/molmil-images/mine/2mbl) | Solution NMR Structure of De novo designed Top7 Fold Protein Top7m13, Northeast Structural Genomics Consortium (NESG) Target OR33 | Descriptor: | Top7 Fold Protein Top7m13 | Authors: | Liu, G, Zanghellini, A.L, Chan, K, Xiao, R, Janjua, H, Kogan, S, Maglaqui, M, Ciccosanti, C, Acton, T.B, Kornhaber, G, Everett, J.K, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-08-02 | Release date: | 2013-11-13 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Solution NMR Structure of De novo designed Top7 Fold Protein Top7m13, Northeast Structural Genomics Consortium (NESG) Target OR33 To be Published
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2MBM
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![BU of 2mbm by Molmil](/molmil-images/mine/2mbm) | Solution NMR Structure of De novo designed Top7 Fold Protein Top7m13, Northeast Structural Genomics Consortium (NESG) Target OR33 | Descriptor: | Top7 Fold Protein Top7m13 | Authors: | Liu, G, Zanghellini, A.L, Chan, K, Xiao, R, Janjua, H, Kogan, S, Maglaqui, M, Ciccosanti, C, Acton, T.B, Kornhaber, G, Everett, J.K, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-08-02 | Release date: | 2013-11-13 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Solution NMR Structure of De novo designed Top7 Fold Protein Top7m13, Northeast Structural Genomics Consortium (NESG) Target OR33 To be Published
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6MNZ
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![BU of 6mnz by Molmil](/molmil-images/mine/6mnz) | Crystal structure of RibBX, a two domain 3,4-dihydroxy-2-butanone 4-phosphate synthase from A. baumannii. | Descriptor: | 3,4-dihydroxy-2-butanone 4-phosphate synthase, CHLORIDE ION, SULFATE ION | Authors: | Wang, J, Gonzalez-Gutierrez, G, Giedroc, D.P. | Deposit date: | 2018-10-03 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Multi-metal Restriction by Calprotectin Impacts De Novo Flavin Biosynthesis in Acinetobacter baumannii. Cell Chem Biol, 26, 2019
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7BX2
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![BU of 7bx2 by Molmil](/molmil-images/mine/7bx2) | |
7JXT
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![BU of 7jxt by Molmil](/molmil-images/mine/7jxt) | Ovine COX-1 in complex with the subtype-selective derivative 2a | Descriptor: | 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Ko, Y, Iaselli, M, Miciaccia, M, Friedrich, L, Schneider, G, Scilimati, A, Cingolani, G. | Deposit date: | 2020-08-27 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design. Adv Sci, 8, 2021
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6TQI
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![BU of 6tqi by Molmil](/molmil-images/mine/6tqi) | I-MOTIF STRUCTURE FORMED FROM THE C STRAND OF A HUMAN TELOMERE FRAGMENT | Descriptor: | DNA (5'-*TP*AP*AP*CP*CP*CP*TP*AP*A-3') | Authors: | Parkinson, G.N, Wagner, A, Viladoms-Claverol, J, Duman, R, El-Omari, K. | Deposit date: | 2019-12-16 | Release date: | 2020-06-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths. Nucleic Acids Res., 48, 2020
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5AYX
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![BU of 5ayx by Molmil](/molmil-images/mine/5ayx) | Crystal structure of Human Quinolinate Phosphoribosyltransferase | Descriptor: | Nicotinate-nucleotide pyrophosphorylase [carboxylating] | Authors: | Kang, G.B, Kim, M.-K, Im, Y.J, Lee, J.H, Youn, H.-S, An, J.Y, Lee, J.-G, Fukuoka, S.-I, Eom, S.H. | Deposit date: | 2015-09-14 | Release date: | 2016-02-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Insights into the Quaternary Catalytic Mechanism of Hexameric Human Quinolinate Phosphoribosyltransferase, a Key Enzyme in de novo NAD Biosynthesis Sci Rep, 6, 2016
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5AYY
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![BU of 5ayy by Molmil](/molmil-images/mine/5ayy) | CRYSTAL STRUCTURE OF HUMAN QUINOLINATE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH THE REACTANT QUINOLINATE | Descriptor: | Nicotinate-nucleotide pyrophosphorylase [carboxylating], QUINOLINIC ACID | Authors: | Youn, H.S, Kim, T.G, Kim, M.K, Kang, G.B, Kang, J.Y, Seo, Y.J, Lee, J.G, An, J.Y, Park, K.R, Lee, Y, Im, Y.J, Lee, J.H, Fukuoka, S.I, Eom, S.H. | Deposit date: | 2015-09-14 | Release date: | 2016-02-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Structural Insights into the Quaternary Catalytic Mechanism of Hexameric Human Quinolinate Phosphoribosyltransferase, a Key Enzyme in de novo NAD Biosynthesis Sci Rep, 6, 2016
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2PI5
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![BU of 2pi5 by Molmil](/molmil-images/mine/2pi5) | T7 RNA polymerase complexed with a phi10 promoter | Descriptor: | 5'-D(*CP*TP*TP*C*CP*TP*AP*TP*AP*GP*TP*GP*AP*GP*TP*CP*GP*TP*AP*TP*TP*A)-3', 5'-D(*TP*AP*AP*TP*AP*CP*GP*AP*CP*TP*CP*AP*CP*T)-3', DNA-directed RNA polymerase | Authors: | Kennedy, W.P, Momand, J.R, Yin, Y.W. | Deposit date: | 2007-04-12 | Release date: | 2007-06-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Mechanism for de novo RNA synthesis and initiating nucleotide specificity by t7 RNA polymerase. J.Mol.Biol., 370, 2007
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5AYZ
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![BU of 5ayz by Molmil](/molmil-images/mine/5ayz) | CRYSTAL STRUCTURE OF HUMAN QUINOLINATE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH THE PRODUCT NICOTINATE MONONUCLEOTIDE | Descriptor: | NICOTINATE MONONUCLEOTIDE, Nicotinate-nucleotide pyrophosphorylase [carboxylating] | Authors: | Youn, H.S, Kim, T.G, Kim, M.K, Kang, G.B, Kang, J.Y, Seo, Y.J, Lee, J.G, An, J.Y, Park, K.R, Lee, Y, Im, Y.J, Lee, J.H, Fukuoka, S.I, Eom, S.H. | Deposit date: | 2015-09-14 | Release date: | 2016-02-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Insights into the Quaternary Catalytic Mechanism of Hexameric Human Quinolinate Phosphoribosyltransferase, a Key Enzyme in de novo NAD Biosynthesis Sci Rep, 6, 2016
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2PI4
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![BU of 2pi4 by Molmil](/molmil-images/mine/2pi4) | T7RNAP complexed with a phi10 protein and initiating GTPs. | Descriptor: | 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE, 5'-D(*CP*TP*TP*CP*CP*TP*AP*TP*AP*GP*TP*GP*AP*GP*TP*CP*GP*TP*AP*TP*TP*A)-3', 5'-D(*TP*AP*AP*TP*AP*CP*GP*AP*CP*TP*CP*AP*CP*T)-3', ... | Authors: | Kennedy, W.P, Momand, J.R, Yin, Y.W. | Deposit date: | 2007-04-12 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism for de novo RNA synthesis and initiating nucleotide specificity by t7 RNA polymerase. J.Mol.Biol., 370, 2007
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5K7F
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![BU of 5k7f by Molmil](/molmil-images/mine/5k7f) | Crystal structure of apo AibR | Descriptor: | ACETATE ION, Transcriptional regulator, TetR family | Authors: | Bock, T, Volz, C, Mueller, R, Blankenfeldt, W. | Deposit date: | 2016-05-26 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The AibR-isovaleryl coenzyme A regulator and its DNA binding site - a model for the regulation of alternative de novo isovaleryl coenzyme A biosynthesis in Myxococcus xanthus. Nucleic Acids Res., 45, 2017
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5K7H
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![BU of 5k7h by Molmil](/molmil-images/mine/5k7h) | Crystal structure of AibR in complex with the effector molecule isovaleryl coenzyme A | Descriptor: | CHLORIDE ION, Isovaleryl-coenzyme A, NICKEL (II) ION, ... | Authors: | Bock, T, Volz, C, Mueller, R, Blankenfeldt, W. | Deposit date: | 2016-05-26 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The AibR-isovaleryl coenzyme A regulator and its DNA binding site - a model for the regulation of alternative de novo isovaleryl coenzyme A biosynthesis in Myxococcus xanthus. Nucleic Acids Res., 45, 2017
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5NM0
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![BU of 5nm0 by Molmil](/molmil-images/mine/5nm0) | Nb36 Ser85Cys with Hg, crystal form 1 | Descriptor: | MERCURY (II) ION, Nb36 | Authors: | Hansen, S.B, Andersen, K.R, Laursen, N.S, Andersen, G.R. | Deposit date: | 2017-04-05 | Release date: | 2017-06-07 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Introducing site-specific cysteines into nanobodies for mercury labelling allows de novo phasing of their crystal structures. Acta Crystallogr D Struct Biol, 73, 2017
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5KEZ
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![BU of 5kez by Molmil](/molmil-images/mine/5kez) | |
5NML
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![BU of 5nml by Molmil](/molmil-images/mine/5nml) | Nb36 Ser85Cys with Hg bound | Descriptor: | 1,2-ETHANEDIOL, MERCURY (II) ION, Nanobody Nb36 Ser85Cys | Authors: | Hansen, S.B, Andersen, K.R, Laursen, N.S, Andersen, G.R. | Deposit date: | 2017-04-06 | Release date: | 2017-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Introducing site-specific cysteines into nanobodies for mercury labelling allows de novo phasing of their crystal structures. Acta Crystallogr D Struct Biol, 73, 2017
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5NLU
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![BU of 5nlu by Molmil](/molmil-images/mine/5nlu) | Structure of Nb36 crystal form 1 | Descriptor: | SULFATE ION, single domain llama antibody Nb36 | Authors: | Hansen, S.B, Andersen, K.R, Laursen, N.S, Andersen, G.R. | Deposit date: | 2017-04-05 | Release date: | 2017-05-31 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.193 Å) | Cite: | Introducing site-specific cysteines into nanobodies for mercury labelling allows de novo phasing of their crystal structures. Acta Crystallogr D Struct Biol, 73, 2017
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8GSA
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![BU of 8gsa by Molmil](/molmil-images/mine/8gsa) | |