6VWE
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6N8B
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![BU of 6n8b by Molmil](/molmil-images/mine/6n8b) | Crystal structure of transcription regulator AcaB from uropathogenic E. coli | Descriptor: | CALCIUM ION, transcription regulator AcaB | Authors: | Luo, Z, Hancock, S.J, Schembri, M.A, Kobe, B. | Deposit date: | 2018-11-29 | Release date: | 2020-07-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Comprehensive analysis of IncC plasmid conjugation identifies a crucial role for the transcriptional regulator AcaB. Nat Microbiol, 5, 2020
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7OKM
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![BU of 7okm by Molmil](/molmil-images/mine/7okm) | Crystal structure of human BCL6 BTB domain in complex with compound 13g | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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4ZX9
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6PS9
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![BU of 6ps9 by Molmil](/molmil-images/mine/6ps9) | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | Descriptor: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | Authors: | Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2019-07-12 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition. Bioorg.Med.Chem., 27, 2019
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5AA9
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![BU of 5aa9 by Molmil](/molmil-images/mine/5aa9) | Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2015-07-23 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F. N.Engl.J.Med., 374, 2016
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6BRS
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8DZ9
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![BU of 8dz9 by Molmil](/molmil-images/mine/8dz9) | Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir | 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 nsp5, DIMETHYL SULFOXIDE | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | Deposit date: | 2022-08-06 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.664 Å) | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease. J.Biol.Chem., 299, 2023
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7TOA
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6BHF
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5AAB
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![BU of 5aab by Molmil](/molmil-images/mine/5aab) | Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2015-07-23 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F. N.Engl.J.Med., 374, 2016
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7TH5
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![BU of 7th5 by Molmil](/molmil-images/mine/7th5) | Thermus thermophilus methylenetetrahydrofolate reductase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase, SODIUM ION | Authors: | Yamada, K, Koutmos, M. | Deposit date: | 2022-01-10 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 5-Formyltetrahydrofolate promotes conformational remodeling in a methylenetetrahydrofolate reductase active site and inhibits its activity. J.Biol.Chem., 299, 2022
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6VXV
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![BU of 6vxv by Molmil](/molmil-images/mine/6vxv) | Crystal structure of cyclo-L-Trp-L-Pro-bound cytochrome P450 NasF5053 from Streptomyces sp. NRRL F-5053 | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Luo, Z, Jia, X, Sun, C, Qu, X, Kobe, B. | Deposit date: | 2020-02-24 | Release date: | 2020-11-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular basis of regio- and stereo-specificity in biosynthesis of bacterial heterodimeric diketopiperazines. Nat Commun, 11, 2020
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8DZK
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![BU of 8dzk by Molmil](/molmil-images/mine/8dzk) | Dbr1 in complex with 5-mer cleavage product | Descriptor: | FE (II) ION, RNA (5'-R(P*(G46)P*UP*GP*UP*U)-3'), RNA lariat debranching enzyme, ... | Authors: | Clark, N.E, Taylor, A.B. | Deposit date: | 2022-08-08 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the RNA Lariat Debranching Enzyme Dbr1 with Hydrolyzed Phosphorothioate RNA Product. Biochemistry, 61, 2022
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7TH4
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8DYG
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![BU of 8dyg by Molmil](/molmil-images/mine/8dyg) | IL17A homodimer bound to Compound 7 | Descriptor: | (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
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7P3J
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![BU of 7p3j by Molmil](/molmil-images/mine/7p3j) | EED in complex with compound 4 | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2021-07-07 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem., 64, 2021
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6WBH
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![BU of 6wbh by Molmil](/molmil-images/mine/6wbh) | Crystal structure of mRECK(CC4) in fusion with engineered MBP at medium resolution | Descriptor: | CHLORIDE ION, Maltodextrin-binding protein,Reversion-inducing cysteine-rich protein with Kazal motifs fusion, ZINC ION, ... | Authors: | Chang, T.H, Hsieh, F.L, Gabelli, S.B, Nathans, J. | Deposit date: | 2020-03-26 | Release date: | 2020-06-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.455 Å) | Cite: | Structure of the RECK CC domain, an evolutionary anomaly. Proc.Natl.Acad.Sci.USA, 117, 2020
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5A1S
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![BU of 5a1s by Molmil](/molmil-images/mine/5a1s) | Crystal structure of the sodium-dependent citrate symporter SeCitS form Salmonella enterica. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, CITRATE ANION, ... | Authors: | Woehlert, D, Groetzinger, M.J, Kuhlbrandt, W, Yildiz, O. | Deposit date: | 2015-05-05 | Release date: | 2016-02-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism of Na(+)-dependent citrate transport from the structure of an asymmetrical CitS dimer. Elife, 4, 2015
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7WF9
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7OTN
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![BU of 7otn by Molmil](/molmil-images/mine/7otn) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 | Descriptor: | (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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8R7A
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6PU4
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![BU of 6pu4 by Molmil](/molmil-images/mine/6pu4) | MicroED structure of proteinase K recorded on Falcon III | Descriptor: | CALCIUM ION, Proteinase K | Authors: | Hattne, J, Martynowycz, M.W, Penzcek, P.A, Gonen, T. | Deposit date: | 2019-07-17 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | ELECTRON CRYSTALLOGRAPHY (2.1 Å) | Cite: | MicroED with the Falcon III direct electron detector. Iucrj, 6, 2019
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5A2F
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![BU of 5a2f by Molmil](/molmil-images/mine/5a2f) | Two membrane distal IgSF domains of CD166 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CD166 ANTIGEN | Authors: | Chappell, P.E, Johnson, S, Lea, S.M, Brown, M.H. | Deposit date: | 2015-05-18 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structures of Cd6 and its Ligand Cd166 Give Insight Into Their Interaction. Structure, 23, 2015
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7W07
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![BU of 7w07 by Molmil](/molmil-images/mine/7w07) | Itaconate inducible LysR-Type Transcriptional regulator (ITCR) in complex with itaconate, Space group C121. | Descriptor: | 2-methylidenebutanedioic acid, SULFATE ION, Transcriptional regulator, ... | Authors: | Sun, P.K, Wang, B, Li, X.J. | Deposit date: | 2021-11-17 | Release date: | 2022-10-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | A genetically encoded fluorescent biosensor for detecting itaconate with subcellular resolution in living macrophages. Nat Commun, 13, 2022
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