5JWM
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![BU of 5jwm by Molmil](/molmil-images/mine/5jwm) | Bivalent BET Bromodomain Inhibition | Descriptor: | 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide, Bromodomain-containing protein 4 | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2016-05-12 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Design and characterization of bivalent BET inhibitors. Nat.Chem.Biol., 12, 2016
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5KC1
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![BU of 5kc1 by Molmil](/molmil-images/mine/5kc1) | Structure of the C-terminal dimerization domain of Atg38 | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, Autophagy-related protein 38, ... | Authors: | Ohashi, Y, Soler, N, Garcia-Ortegon, M, Zhang, L, Perisic, O, Masson, G.R, Johnson, C.M, Williams, R.J. | Deposit date: | 2016-06-04 | Release date: | 2016-10-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Characterization of Atg38 and NRBF2, a fifth subunit of the autophagic Vps34/PIK3C3 complex. Autophagy, 12, 2016
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5KDZ
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5K3G
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![BU of 5k3g by Molmil](/molmil-images/mine/5k3g) | Crystals structure of Acyl-CoA oxidase-1 in Caenorhabditis elegans, Apo form-I | Descriptor: | Acyl-coenzyme A oxidase | Authors: | Zhang, X, Li, K, Jones, R.A, Bruner, S.D, Butcher, R.A. | Deposit date: | 2016-05-19 | Release date: | 2016-08-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.859 Å) | Cite: | Structural characterization of acyl-CoA oxidases reveals a direct link between pheromone biosynthesis and metabolic state in Caenorhabditis elegans. Proc.Natl.Acad.Sci.USA, 113, 2016
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5K4Z
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![BU of 5k4z by Molmil](/molmil-images/mine/5k4z) | M. thermoresistible IMPDH in complex with IMP and Compound 6 | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | Deposit date: | 2016-05-22 | Release date: | 2016-10-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis. ACS Infect Dis, 3, 2017
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8IDH
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![BU of 8idh by Molmil](/molmil-images/mine/8idh) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-13 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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5K6S
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![BU of 5k6s by Molmil](/molmil-images/mine/5k6s) | The structure of the PP2A B56 subunit BubR1 complex | Descriptor: | BubR1, Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform | Authors: | Page, R, Wang, X, Bajaj, R, Peti, W. | Deposit date: | 2016-05-25 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.794 Å) | Cite: | Expanding the PP2A Interactome by Defining a B56-Specific SLiM. Structure, 24, 2016
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8IFQ
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![BU of 8ifq by Molmil](/molmil-images/mine/8ifq) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFP
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![BU of 8ifp by Molmil](/molmil-images/mine/8ifp) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFS
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![BU of 8ifs by Molmil](/molmil-images/mine/8ifs) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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5KA5
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8IFR
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![BU of 8ifr by Molmil](/molmil-images/mine/8ifr) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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5KBC
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5JP2
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5KBI
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![BU of 5kbi by Molmil](/molmil-images/mine/5kbi) | CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH CATACHOL | Descriptor: | CATECHOL, MopR, ZINC ION | Authors: | Ray, S, Anand, R, Panjikar, S. | Deposit date: | 2016-06-03 | Release date: | 2016-07-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator. Acs Chem.Biol., 11, 2016
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8JRB
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8JPA
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5KDB
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5JQG
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![BU of 5jqg by Molmil](/molmil-images/mine/5jqg) | An apo tubulin-RB-TTL complex structure used for side-by-side comparison | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Wang, Y.X, Naismith, J.H, Zhu, X. | Deposit date: | 2016-05-04 | Release date: | 2016-05-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Pironetin reacts covalently with cysteine-316 of alpha-tubulin to destabilize microtubule Nat Commun, 7, 2016
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5JRT
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5JV4
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![BU of 5jv4 by Molmil](/molmil-images/mine/5jv4) | Structure of F420 binding protein, MSMEG_6526, from Mycobacterium smegmatis with F420 bound | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, COENZYME F420, ... | Authors: | Lee, B.M, Carr, P.D, Jackson, C.J. | Deposit date: | 2016-05-10 | Release date: | 2017-08-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of F420 binding protein, MSMEG_6526, from Mycobacterium smegmatis with F420 bound To Be Published
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8OEG
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![BU of 8oeg by Molmil](/molmil-images/mine/8oeg) | PDE4B bound to MAPI compound 92a | Descriptor: | MAGNESIUM ION, ZINC ION, [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{R})-2-[[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate, ... | Authors: | Rizzi, A, Armani, E. | Deposit date: | 2023-03-10 | Release date: | 2023-04-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Optimization of M 3 Antagonist-PDE4 Inhibitor (MAPI) Dual Pharmacology Molecules for the Treatment of COPD. J.Med.Chem., 66, 2023
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8ODW
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![BU of 8odw by Molmil](/molmil-images/mine/8odw) | Crystal structure of LbmA Ox-ACP didomain in complex with NADP and ethyl glycinate from the lobatamide PKS (Gynuella sunshinyii) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Francois, R.M.M, Fraley, A.E, Piel, J, Weissman, K.J, Gruez, A. | Deposit date: | 2023-03-09 | Release date: | 2023-05-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Modular Oxime Formation by a trans-AT Polyketide Synthase. Angew.Chem.Int.Ed.Engl., 62, 2023
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5JOX
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![BU of 5jox by Molmil](/molmil-images/mine/5jox) | Bacteroides ovatus Xyloglucan PUL GH43A in complex with AraDNJ | Descriptor: | 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL, Non-reducing end alpha-L-arabinofuranosidase BoGH43A | Authors: | Thompson, A.J, Hemsworth, G.R, Stepper, J, Sobala, L.F, Coyle, T, Larsbrink, J, Spadiut, O, Stubbs, K.A, Brumer, H, Davies, G.J. | Deposit date: | 2016-05-03 | Release date: | 2016-08-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural dissection of a complex Bacteroides ovatus gene locus conferring xyloglucan metabolism in the human gut. Open Biology, 6, 2016
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8OGH
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![BU of 8ogh by Molmil](/molmil-images/mine/8ogh) | Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis with butylacetylphosphonate (BAP) bound | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose-5-phosphate synthase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gawriljuk, O.V, Oerlemans, R, Groves, R.M. | Deposit date: | 2023-03-20 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of Mycobacterium tuberculosis 1-Deoxy-D-Xylulose 5-Phosphate Synthase in Complex with Butylacetylphosphonate Crystals, 13, 2023
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