8D5G
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![BU of 8d5g by Molmil](/molmil-images/mine/8d5g) | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin pyrophosphate | Descriptor: | 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE, CHLORIDE ION, folP-SMZ_B27 | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-06-04 | Release date: | 2022-06-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin pyrophosphate To Be Published
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7BNM
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![BU of 7bnm by Molmil](/molmil-images/mine/7bnm) | Closed conformation of D614G SARS-CoV-2 spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Benton, D.J, Wrobel, A.G, Rosenthal, P.B, Gamblin, S.J. | Deposit date: | 2021-01-22 | Release date: | 2021-02-03 | Last modified: | 2021-03-10 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | The effect of the D614G substitution on the structure of the spike glycoprotein of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 118, 2021
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8UCI
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![BU of 8uci by Molmil](/molmil-images/mine/8uci) | Thermophilic RNA Ligase from Palaeococcus pacificus K238G + AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP dependent DNA ligase, GLYCEROL, ... | Authors: | Rousseau, M.D, Hicks, J.L, Oulavallickal, T, Williamson, A, Arcus, V.L, Patrick, M.W. | Deposit date: | 2023-09-26 | Release date: | 2024-02-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Characterisation and engineering of a thermophilic RNA ligase from Palaeococcus pacificus. Nucleic Acids Res., 52, 2024
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8UCG
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![BU of 8ucg by Molmil](/molmil-images/mine/8ucg) | Thermophilic RNA Ligase from Palaeococcus pacificus K92A | Descriptor: | ATP dependent DNA ligase, GLYCEROL, MAGNESIUM ION, ... | Authors: | Rousseau, M.D, Hicks, J.L, Oulavallickal, T, Williamson, A, Arcus, V.L, Patrick, M.W. | Deposit date: | 2023-09-26 | Release date: | 2024-02-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Characterisation and engineering of a thermophilic RNA ligase from Palaeococcus pacificus. Nucleic Acids Res., 52, 2024
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8A7N
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![BU of 8a7n by Molmil](/molmil-images/mine/8a7n) | Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125) | Descriptor: | N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide, PHOSPHATE ION, T-box transcription factor T | Authors: | Newman, J.A, Gavard, A, Aitkenhead, H, Imprachim, N, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Bountra, C, Gileadi, O. | Deposit date: | 2022-06-21 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125) To Be Published
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8UCE
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![BU of 8uce by Molmil](/molmil-images/mine/8uce) | Thermophilic RNA Ligase from Palaeococcus pacificus + AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP dependent DNA ligase, GLYCEROL, ... | Authors: | Rousseau, M.D, Hicks, J.L, Oulavallickal, T, Williamson, A, Arcus, V.L, Patrick, M.W. | Deposit date: | 2023-09-26 | Release date: | 2024-02-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Characterisation and engineering of a thermophilic RNA ligase from Palaeococcus pacificus. Nucleic Acids Res., 52, 2024
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5K5B
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![BU of 5k5b by Molmil](/molmil-images/mine/5k5b) | Wild-type PAS-GAF fragment from Deinococcus radiodurans BphP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, ... | Authors: | Takala, H, Edlund, P, Claesson, E, Ihalainen, J.A, Westenhoff, S. | Deposit date: | 2016-05-23 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography. Sci Rep, 6, 2016
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8UA2
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![BU of 8ua2 by Molmil](/molmil-images/mine/8ua2) | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (proteolyzed fragment) | Descriptor: | IODIDE ION, RL2 | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | Deposit date: | 2023-09-20 | Release date: | 2024-02-28 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 92, 2024
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5NE4
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![BU of 5ne4 by Molmil](/molmil-images/mine/5ne4) | |
5K99
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![BU of 5k99 by Molmil](/molmil-images/mine/5k99) | Crystal structure of microcin immunity protein MccF from Bacillus anthracis in complex with McC | Descriptor: | ADENOSINE MONOPHOSPHATE, Microcin C, Microcin C7 self-immunity protein mccF | Authors: | Nocek, B, Kulikovsky, A, Severinov, K, Dubiley, S, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2016-05-31 | Release date: | 2017-03-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of microcin immunity protein MccF from Bacillus anthracis in complex with McC To Be Published
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5M26
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![BU of 5m26 by Molmil](/molmil-images/mine/5m26) | Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 in complex with methylhydroquinone | Descriptor: | 2-methylbenzene-1,4-diol, FE (III) ION, Hydroquinone dioxygenase large subunit, ... | Authors: | Ferraroni, M, Da Vela, S, Scozzafava, A, Kolvenbach, B, Corvini, P.F.X. | Deposit date: | 2016-10-12 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structures of native hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 and of substrate and inhibitor complexes. Biochim. Biophys. Acta, 1865, 2017
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6VGZ
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![BU of 6vgz by Molmil](/molmil-images/mine/6vgz) | 2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d | Descriptor: | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide, Orf1a protein | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-01-09 | Release date: | 2020-08-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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5M33
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![BU of 5m33 by Molmil](/molmil-images/mine/5m33) | Structural tuning of CD81LEL (space group P21) | Descriptor: | 1,2-ETHANEDIOL, CD81 antigen | Authors: | Cunha, E.S, Sfriso, P, Rojas, A.L, Roversi, P, Hospital, A, Orozco, M, Abrescia, N.G. | Deposit date: | 2016-10-14 | Release date: | 2016-12-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Mechanism of Structural Tuning of the Hepatitis C Virus Human Cellular Receptor CD81 Large Extracellular Loop. Structure, 25, 2017
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6VHV
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![BU of 6vhv by Molmil](/molmil-images/mine/6vhv) | Klebsiella oxytoca NpsA in complex with 3-hydroxyanthranilyl-AMSN | Descriptor: | 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine, NpsA Adenylation Domain | Authors: | Kreitler, D.F, Gulick, A.M. | Deposit date: | 2020-01-10 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca. Acs Infect Dis., 6, 2020
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6FOL
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![BU of 6fol by Molmil](/molmil-images/mine/6fol) | Domain II of the human copper chaperone in complex with human Cu,Zn superoxide dismutase | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Copper chaperone for superoxide dismutase, GLYCEROL, ... | Authors: | Sala, F.A, Wright, G.S.A, Antonyuk, S.V, Garratt, R.C, Hasnain, S.S. | Deposit date: | 2018-02-07 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Molecular recognition and maturation of SOD1 by its evolutionarily destabilised cognate chaperone hCCS. Plos Biol., 17, 2019
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5M31
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![BU of 5m31 by Molmil](/molmil-images/mine/5m31) | Macrodomain of Thermus aquaticus DarG | Descriptor: | Appr-1-p processing domain protein, CHLORIDE ION, GLYCEROL | Authors: | Ariza, A. | Deposit date: | 2016-10-13 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | The Toxin-Antitoxin System DarTG Catalyzes Reversible ADP-Ribosylation of DNA. Mol. Cell, 64, 2016
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5K9N
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![BU of 5k9n by Molmil](/molmil-images/mine/5k9n) | Structural and Mechanistic Analysis of Drosophila melanogaster Polyamine N acetyltransferase, an enzyme that Catalyzes the Formation of N acetylagmatine | Descriptor: | Polyamine N acetyltransferase | Authors: | Dempsey, D.R, Nichols, D.A, Battistini, M.R, Pemberton, O, Ospina, S.R, Zhang, X, Carpenter, A.-M, Chen, Y, Merkler, D.J. | Deposit date: | 2016-06-01 | Release date: | 2017-06-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Mechanistic Analysis of Drosophila melanogaster Agmatine N-Acetyltransferase, an Enzyme that Catalyzes the Formation of N-Acetylagmatine. Sci Rep, 7, 2017
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6FQM
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![BU of 6fqm by Molmil](/molmil-images/mine/6fqm) | 3.06A COMPLEX OF S.AUREUS GYRASE with imidazopyrazinone T1 AND DNA | Descriptor: | 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one, DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D, Germe, T, Basque, E, Maxwell, A. | Deposit date: | 2018-02-14 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance. Nucleic Acids Res., 46, 2018
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5M4O
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![BU of 5m4o by Molmil](/molmil-images/mine/5m4o) | Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 in complex with 4-nitrophenol | Descriptor: | FE (III) ION, Hydroquinone dioxygenase large subunit, Hydroquinone dioxygenase small subunit, ... | Authors: | Ferraroni, M, Da Vela, S, Scozzafava, A, Kolvenbach, B, Corvini, P.F.X. | Deposit date: | 2016-10-18 | Release date: | 2017-09-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The crystal structures of native hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 and of substrate and inhibitor complexes. Biochim. Biophys. Acta, 1865, 2017
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5KDO
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![BU of 5kdo by Molmil](/molmil-images/mine/5kdo) | Heterotrimeric complex of the 4 alanine insertion variant of the Gi alpha1 subunit and the Gbeta1-Ggamma1 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(T) subunit gamma-T1, ... | Authors: | Kaya, A.I, Lokits, A.D, Gilbert, J, Iverson, T.M, Meiler, J, Hamm, H.E. | Deposit date: | 2016-06-08 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Conserved Hydrophobic Core in G alpha i1 Regulates G Protein Activation and Release from Activated Receptor. J.Biol.Chem., 291, 2016
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6PA2
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![BU of 6pa2 by Molmil](/molmil-images/mine/6pa2) | |
5KE0
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![BU of 5ke0 by Molmil](/molmil-images/mine/5ke0) | Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers | Descriptor: | 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Lim, J. | Deposit date: | 2016-06-09 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers. J.Med.Chem., 59, 2016
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5TBW
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![BU of 5tbw by Molmil](/molmil-images/mine/5tbw) | Crystal structure of chlorolissoclimide bound to the yeast 80S ribosome | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ... | Authors: | Konst, Z.A, Szklarski, A.R, Pellegrino, S, Michalak, S.E, Meyer, M, Zanette, C, Cencic, R, Nam, S, Horne, D.A, Pelletier, J, Mobley, D.L, Yusupova, G, Yusupov, M, Vanderwal, C.D. | Deposit date: | 2016-09-13 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Synthesis facilitates an understanding of the structural basis for translation inhibition by the lissoclimides. Nat Chem, 9, 2017
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6G8F
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![BU of 6g8f by Molmil](/molmil-images/mine/6g8f) | Crystal structure of UTX complexed with GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Esposito, C, Sledz, P, Caflisch, A. | Deposit date: | 2018-04-08 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.043 Å) | Cite: | In Silico Identification of JMJD3 Demethylase Inhibitors. J Chem Inf Model, 58, 2018
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5LVO
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![BU of 5lvo by Molmil](/molmil-images/mine/5lvo) | Human PDK1 Kinase Domain in Complex with Allosteric Compound PSE10 Bound to the PIF-Pocket | Descriptor: | 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol, 23, 2016
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