3M2R
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![BU of 3m2r by Molmil](/molmil-images/mine/3m2r) | Structural Insight into Methyl-Coenzyme M Reductase Chemistry using Coenzyme B Analogues | Descriptor: | 1,2-ETHANEDIOL, 1-THIOETHANESULFONIC ACID, Coenzyme B, ... | Authors: | Cedervall, P.E, Dey, M, Ragsdale, S.W, Wilmot, C.M. | Deposit date: | 2010-03-08 | Release date: | 2010-09-15 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural insight into methyl-coenzyme M reductase chemistry using coenzyme B analogues. Biochemistry, 49, 2010
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1DPN
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![BU of 1dpn by Molmil](/molmil-images/mine/1dpn) | B-DODECAMER CGCGAA(TAF)TCGCG WITH INCORPORATED 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*(TAF)P*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Egli, M, Tereshko, V, Teplova, M, Minasov, G, Joachimiak, A, Sanishvili, R, Weeks, C.M, Miller, R, Maier, M.A, An, H, Dan Cook, P, Manoharan, M. | Deposit date: | 1999-12-27 | Release date: | 2000-04-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | X-ray crystallographic analysis of the hydration of A- and B-form DNA at atomic resolution. Biopolymers, 48, 1998
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8DB3
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![BU of 8db3 by Molmil](/molmil-images/mine/8db3) | Crystal structure of KaiC with truncated C-terminal coiled-coil domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiC | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | Deposit date: | 2022-06-14 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | From primordial clocks to circadian oscillators. Nature, 616, 2023
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6VH3
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![BU of 6vh3 by Molmil](/molmil-images/mine/6vh3) | 2.20 A resolution structure of MERS 3CL protease in complex with inhibitor 7j | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 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 (2.2 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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8DIP
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![BU of 8dip by Molmil](/molmil-images/mine/8dip) | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2022-06-29 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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6F89
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![BU of 6f89 by Molmil](/molmil-images/mine/6f89) | Structure of H234A/Y235A P.abyssi Sua5 | Descriptor: | BICARBONATE ION, THREONINE, Threonylcarbamoyl-AMP synthase | Authors: | Pichard-Kostuch, A, Zhang, W, Liger, D, Daugeron, M.C, Letoquart, J, Li de la Sierra-Gallay, I, Forterre, P, Collinet, B, van Tilbeurgh, H, Basta, T. | Deposit date: | 2017-12-12 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structure-function analysis of Sua5 protein reveals novel functional motifs required for the biosynthesis of the universal t6A tRNA modification. RNA, 24, 2018
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8THA
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![BU of 8tha by Molmil](/molmil-images/mine/8tha) | 1TEL, non-compressed, double-helical crystal form | Descriptor: | Transcription factor ETV6,Activated CDC42 kinase 1 | Authors: | Smith, C.P, Wilson, E.W, Pedroza Romo, M.J, Averett, J.C, Moody, J.D. | Deposit date: | 2023-07-14 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | 1TEL, non-compressed, double-helical crystal form To Be Published
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3M8Z
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![BU of 3m8z by Molmil](/molmil-images/mine/3m8z) | Phosphopentomutase from Bacillus cereus bound with ribose-5-phosphate | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, ... | Authors: | Panosian, T.D, Nannemann, D.P, Watkins, G, Wadzinski, B, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2010-03-19 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bacillus cereus Phosphopentomutase Is an Alkaline Phosphatase Family Member That Exhibits an Altered Entry Point into the Catalytic Cycle. J.Biol.Chem., 286, 2011
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6URL
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![BU of 6url by Molmil](/molmil-images/mine/6url) | Barrier-to-autointegration factor soaked in isopropanol: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-23 | Release date: | 2020-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
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6URR
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![BU of 6urr by Molmil](/molmil-images/mine/6urr) | Barrier-to-autointegration factor soaked in Dioxane: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-24 | Release date: | 2020-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
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6EV7
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![BU of 6ev7 by Molmil](/molmil-images/mine/6ev7) | Structure of E282D A. niger Fdc1 with prFMN in the iminium form | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Bailey, S.S, Leys, D, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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6ATL
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![BU of 6atl by Molmil](/molmil-images/mine/6atl) | Exploring Cystine Dense Peptide Space to Open a Unique Molecular Toolbox | Descriptor: | CITRIC ACID, Potassium channel toxin alpha-KTx 4.2, SULFATE ION | Authors: | Gewe, M.M, Rupert, P, Strong, R.K. | Deposit date: | 2017-08-29 | Release date: | 2018-02-28 | Last modified: | 2018-03-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Screening, large-scale production and structure-based classification of cystine-dense peptides. Nat. Struct. Mol. Biol., 25, 2018
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6VE4
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![BU of 6ve4 by Molmil](/molmil-images/mine/6ve4) | Pentadecameric PilQ from Pseudomonas aeruginosa | Descriptor: | Fimbrial assembly protein PilQ | Authors: | McCallum, M, Tammam, S, Rubinstein, J.L, Burrows, L.L, Howell, P.L. | Deposit date: | 2019-12-28 | Release date: | 2020-12-23 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (6.9 Å) | Cite: | CryoEM map of Pseudomonas aeruginosa PilQ enables structural characterization of TsaP. Structure, 29, 2021
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6EY4
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![BU of 6ey4 by Molmil](/molmil-images/mine/6ey4) | Periplasmic domain (residues 36-513) of GldM | Descriptor: | 1,2-ETHANEDIOL, GldM | Authors: | Leone, P, Roche, J, Cambillau, C, Roussel, A. | Deposit date: | 2017-11-10 | Release date: | 2018-02-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Type IX secretion system PorM and gliding machinery GldM form arches spanning the periplasmic space. Nat Commun, 9, 2018
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3I7V
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![BU of 3i7v by Molmil](/molmil-images/mine/3i7v) | Crystal structure of AP4A hydrolase complexed with AP4A (ATP) (aq_158) from Aquifex aeolicus Vf5 | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, AP4A hydrolase, ... | Authors: | Jeyakanthan, J, Kanaujia, S.P, Nakagawa, N, Sekar, K, Kuramitsu, S, Shinkai, A, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2009-07-09 | Release date: | 2009-07-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Free and ATP-bound structures of Ap(4)A hydrolase from Aquifex aeolicus V5 Acta Crystallogr.,Sect.D, 66, 2010
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4MMR
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![BU of 4mmr by Molmil](/molmil-images/mine/4mmr) | Crystal Structure of Prefusion-stabilized RSV F Variant Cav1 at pH 9.5 | Descriptor: | Fusion glycoprotein F1 fused with Fibritin trimerization domain, Fusion glycoprotein F2 | Authors: | Stewart-Jones, G.B.E, McLellan, J.S, Joyce, M.G, Sastry, M, Yang, Y, Graham, B.S, Kwong, P.D. | Deposit date: | 2013-09-09 | Release date: | 2013-11-20 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-based design of a fusion glycoprotein vaccine for respiratory syncytial virus. Science, 342, 2013
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4I04
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![BU of 4i04 by Molmil](/molmil-images/mine/4i04) | Structure of zymogen of cathepsin B1 from Schistosoma mansoni | Descriptor: | 1,2-ETHANEDIOL, Cathepsin B-like peptidase (C01 family) | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | Deposit date: | 2012-11-16 | Release date: | 2014-02-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch Structure, 22, 2014
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8CYI
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![BU of 8cyi by Molmil](/molmil-images/mine/8cyi) | Cryo-EM structures and computational analysis for enhanced potency in MTA-synergic inhibition of human protein arginine methyltransferase 5 | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide, ... | Authors: | Yadav, G.P, Wei, Z, Xiaozhi, Y, Chenglong, L, Jiang, Q. | Deposit date: | 2022-05-23 | Release date: | 2023-04-12 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Cryo-EM structure-based selection of computed ligand poses enables design of MTA-synergic PRMT5 inhibitors of better potency. Commun Biol, 5, 2022
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6USI
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![BU of 6usi by Molmil](/molmil-images/mine/6usi) | Barrier-to-autointegration factor soaked in 1,6-hexanediol: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-26 | Release date: | 2020-10-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.653 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
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2BT0
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![BU of 2bt0 by Molmil](/molmil-images/mine/2bt0) | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP90-ALPHA | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | Deposit date: | 2005-05-24 | Release date: | 2005-06-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. J. Med. Chem., 48, 2005
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6MFV
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![BU of 6mfv by Molmil](/molmil-images/mine/6mfv) | Crystal structure of the Signal Transduction ATPase with Numerous Domains (STAND) protein with a tetratricopeptide repeat sensor PH0952 from Pyrococcus horikoshii | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, tetratricopeptide repeat sensor PH0952 | Authors: | Lisa, M.N, Alzari, P.M, Haouz, A, Danot, O. | Deposit date: | 2018-09-12 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Double autoinhibition mechanism of signal transduction ATPases with numerous domains (STAND) with a tetratricopeptide repeat sensor. Nucleic Acids Res., 47, 2019
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6EVA
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![BU of 6eva by Molmil](/molmil-images/mine/6eva) | Structure of E277Q A. niger fdc1 in complex with a phenylpyruvate derived adduct to the prenylated flavin cofactor | Descriptor: | 1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Bailey, S.S, David, L, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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3MOK
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![BU of 3mok by Molmil](/molmil-images/mine/3mok) | Structure of Apo HasAp from Pseudomonas aeruginosa to 1.55A Resolution | Descriptor: | Heme acquisition protein HasAp, PHOSPHATE ION, SODIUM ION | Authors: | Lovell, S, Battaile, K.P, Jepkorir, G, Rodriguez, J.C, Rui, H, Im, W, Alontaga, A.Y, Yukl, E, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2010-04-22 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc., 132, 2010
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4QF6
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![BU of 4qf6 by Molmil](/molmil-images/mine/4qf6) | |
4MLV
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![BU of 4mlv by Molmil](/molmil-images/mine/4mlv) | Crystal Structure of Bacillus megaterium porphobilinogen deaminase | Descriptor: | 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid, 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, ACETIC ACID, ... | Authors: | Azim, N, Deery, E, Warren, M.J, Erskine, P, Cooper, J.B, Coker, A, Wood, S.P, Akhtar, M. | Deposit date: | 2013-09-06 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.455 Å) | Cite: | Structural evidence for the partially oxidized dipyrromethene and dipyrromethanone forms of the cofactor of porphobilinogen deaminase: structures of the Bacillus megaterium enzyme at near-atomic resolution. Acta Crystallogr.,Sect.D, 70, 2014
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