6GX7
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![BU of 6gx7 by Molmil](/molmil-images/mine/6gx7) | Tubulin-CopN-alphaRep complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Gigant, B, Campanacci, V. | Deposit date: | 2018-06-26 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Insight into microtubule nucleation from tubulin-capping proteins. Proc.Natl.Acad.Sci.USA, 116, 2019
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7PCO
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![BU of 7pco by Molmil](/molmil-images/mine/7pco) | BurG E232Q mutant (holo) in complex with 2R,3R-2,3-dihydroxy-6-methyl-heptanoate (12): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid, GLYCEROL, Ketol-acid reductoisomerase, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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7PCC
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![BU of 7pcc by Molmil](/molmil-images/mine/7pcc) | BurG in complex with Mg2+ and NAD+ (holo): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | GLYCEROL, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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7PCT
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![BU of 7pct by Molmil](/molmil-images/mine/7pct) | BurG E232Q mutant (holo) in complex with enol-oxalacetate (15): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (~{Z})-2-oxidanylbut-2-enedioic acid, GLYCEROL, Ketol-acid reductoisomerase, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-04 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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2B96
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![BU of 2b96 by Molmil](/molmil-images/mine/2b96) | Third Calcium ion found in an inhibitor bound phospholipase A2 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-METHOXYBENZOIC ACID, CALCIUM ION, ... | Authors: | Sekar, K, Velmurugan, D, Yamane, T, Tsai, M.D. | Deposit date: | 2005-10-11 | Release date: | 2006-03-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Third Calcium ion found in an inhibitor bound phospholipase A2 Acta Crystallogr.,Sect.D, 62, 2006
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8A1P
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![BU of 8a1p by Molmil](/molmil-images/mine/8a1p) | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BI-D | Descriptor: | (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Singer, M.R, Pye, V.E, Cook, N.J, Cherepanov, P. | Deposit date: | 2022-06-01 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function. Mbio, 14, 2023
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7ZU1
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![BU of 7zu1 by Molmil](/molmil-images/mine/7zu1) | Crystal structure of mutant AR-LBD (V758A) bound to dihydrotestosterone | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ... | Authors: | Alegre-Marti, A, Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | Deposit date: | 2022-05-11 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance. Sci Adv, 9, 2023
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6GVN
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![BU of 6gvn by Molmil](/molmil-images/mine/6gvn) | Tubulin:TM-3 DARPin complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Gigant, B, Cantos Fernandes, S, Campanacci, V. | Deposit date: | 2018-06-21 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Insight into microtubule nucleation from tubulin-capping proteins. Proc.Natl.Acad.Sci.USA, 116, 2019
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8IYJ
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![BU of 8iyj by Molmil](/molmil-images/mine/8iyj) | Cryo-EM structure of the 48-nm repeat doublet microtubule from mouse sperm | Descriptor: | Cilia and flagella-associated protein 77, Cilia- and flagella-associated protein 107, Cilia- and flagella-associated protein 141, ... | Authors: | Zhou, L.N, Gui, M, Wu, J.P. | Deposit date: | 2023-04-05 | Release date: | 2023-07-05 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structures of sperm flagellar doublet microtubules expand the genetic spectrum of male infertility. Cell, 186, 2023
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7Q1M
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![BU of 7q1m by Molmil](/molmil-images/mine/7q1m) | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
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7Q1N
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![BU of 7q1n by Molmil](/molmil-images/mine/7q1n) | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
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4J6I
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![BU of 4j6i by Molmil](/molmil-images/mine/4j6i) | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | Descriptor: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Rouge, L, Wu, P. | Deposit date: | 2013-02-11 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform. Bioorg.Med.Chem.Lett., 23, 2013
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4H59
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![BU of 4h59 by Molmil](/molmil-images/mine/4h59) | Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae Canada MDR_19A bound to Bis-tris propane | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Stogios, P.J, Wawrzak, Z, Kudritska, M, Minasov, G, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-09-18 | Release date: | 2012-10-03 | Last modified: | 2016-05-04 | Method: | X-RAY DIFFRACTION (1.658 Å) | Cite: | Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae Canada MDR_19A bound to Bis-tris propane To be Published
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5ILW
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![BU of 5ilw by Molmil](/molmil-images/mine/5ilw) | Crystal structure of the complex of type 1 Ribosome inactivating protein from Momordica balsamina with Uridine at 1.97 Angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Ribosome inactivating protein, ... | Authors: | Singh, P.K, Pandey, S, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2016-03-05 | Release date: | 2016-03-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Binding and structural studies of the complexes of type 1 ribosome inactivating protein from Momordica balsamina with uracil and uridine. Proteins, 87, 2019
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6WZN
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![BU of 6wzn by Molmil](/molmil-images/mine/6wzn) | Crystal Structure of a Fluorescent Single Chain Fv Chimera | Descriptor: | Fluorescent Single Chain Fv Chimera, GLYCEROL | Authors: | Close, D, Velappan, N, Hung, L.W, Naranjo, L, Hemez, C, DeVore, N, McCullough, D, Lillo, A.M, Waldo, G, Bradbury, A.R.M. | Deposit date: | 2020-05-14 | Release date: | 2021-01-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Construction, characterization and crystal structure of a fluorescent single-chain Fv chimera. Protein Eng.Des.Sel., 34, 2021
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5FTO
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![BU of 5fto by Molmil](/molmil-images/mine/5fto) | Crystal structure of the ALK kinase domain in complex with Entrectinib | Descriptor: | ALK TYROSINE KINASE RECEPTOR, Entrectinib | Authors: | Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P. | Deposit date: | 2016-01-14 | Release date: | 2016-04-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor. J.Med.Chem., 59, 2016
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8I8J
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![BU of 8i8j by Molmil](/molmil-images/mine/8i8j) | Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.07 A resolution. | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, GLYCEROL, ... | Authors: | Ahmad, N, Sharma, P, Sharma, S, Singh, T.P. | Deposit date: | 2023-02-04 | Release date: | 2023-03-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.07 A resolution. To Be Published
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6SNL
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![BU of 6snl by Molmil](/molmil-images/mine/6snl) | (R)-selective amine transaminase from Exophiala sideris | Descriptor: | CHLORIDE ION, GLYCEROL, HEXAETHYLENE GLYCOL, ... | Authors: | Telzerow, A, Hakansson, M, Steiner, K. | Deposit date: | 2019-08-26 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.129 Å) | Cite: | Expanding the Toolbox of R-Selective Amine Transaminases by Identification and Characterization of New Members. Chembiochem, 22, 2021
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6JBD
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![BU of 6jbd by Molmil](/molmil-images/mine/6jbd) | Phosphotransferase-ATP complex related to CoA biosynthesis pathway | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | Authors: | Kita, A, Kishimoto, A, Shimosaka, T, Tomita, H, Yokooji, Y, Imanaka, T, Atomi, H, Miki, K. | Deposit date: | 2019-01-25 | Release date: | 2020-01-29 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of pantoate kinase from Thermococcus kodakarensis. Proteins, 88, 2020
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6JBC
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![BU of 6jbc by Molmil](/molmil-images/mine/6jbc) | Phosphotransferase related to CoA biosynthesis pathway | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Kita, A, Kishimoto, A, Shimosaka, T, Tomita, H, Yokooji, Y, Imanaka, T, Atomi, H, Miki, K. | Deposit date: | 2019-01-25 | Release date: | 2020-01-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of pantoate kinase from Thermococcus kodakarensis. Proteins, 88, 2020
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2YOP
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![BU of 2yop by Molmil](/molmil-images/mine/2yop) | Long wavelength S-SAD structure of FAM3B PANDER | Descriptor: | GLYCEROL, PROTEIN FAM3B | Authors: | Johansson, P, Bernstrom, J, Gorman, T, Oster, L, Backstrom, S, Schweikart, F, Xu, B, Xue, Y, Holmberg Schiavone, L. | Deposit date: | 2012-10-26 | Release date: | 2013-01-30 | Last modified: | 2013-02-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fam3B Pander and Fam3C Ilei Represent a Distinct Class of Signaling Molecules with a Non-Cytokine-Like Fold. Structure, 21, 2013
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8CB3
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![BU of 8cb3 by Molmil](/molmil-images/mine/8cb3) | SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, Papain-like protease nsp3 | Authors: | Morin, B, Ferron, F, Coutard, B, Canard, B, Marseilles Structural Genomics Program @ AFMB (MSGP) | Deposit date: | 2023-01-25 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.572 Å) | Cite: | SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid To Be Published
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2YOQ
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![BU of 2yoq by Molmil](/molmil-images/mine/2yoq) | Structure of FAM3B PANDER E30 construct | Descriptor: | GLYCEROL, PROTEIN FAM3B | Authors: | Johansson, P, Bernstrom, J, Gorman, T, Oster, L, Backstrom, S, Schweikart, F, Xu, B, Xue, Y, Holmberg Schiavone, L. | Deposit date: | 2012-10-26 | Release date: | 2013-01-30 | Last modified: | 2013-02-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fam3B Pander and Fam3C Ilei Represent a Distinct Class of Signaling Molecules with a Non-Cytokine-Like Fold. Structure, 21, 2013
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3OYA
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![BU of 3oya by Molmil](/molmil-images/mine/3oya) | |
5ALJ
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![BU of 5alj by Molmil](/molmil-images/mine/5alj) | ligand complex structure of soluble epoxide hydrolase | Descriptor: | 2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol, BIFUNCTIONAL EPOXIDE HYDROLASE 2, GLYCEROL, ... | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | Deposit date: | 2015-03-08 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20, 2015
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