5SG9
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(n1)C=Cc3nc2ccccc2cc3)C)N4CCCC4, micromolar IC50=0.536555 | | 分子名称: | 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Neidhart, W, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5BSU
 | | Crystal structure of 4-coumarate:CoA ligase complexed with caffeoyl adenylate | | 分子名称: | 4-coumarate--CoA ligase 2, 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine, GLYCEROL, ... | | 著者 | Li, Z, Nair, S.K. | | 登録日 | 2015-06-02 | | 公開日 | 2016-05-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural Basis for Specificity and Flexibility in a Plant 4-Coumarate:CoA Ligase.
Structure, 23, 2015
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7DHJ
 | | The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide | | 分子名称: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide, 3C-like proteinase | | 著者 | Shang, L.Q, Wang, H, Deng, W.L, Xing, S, Wang, Y.X. | | 登録日 | 2020-11-15 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.962 Å) | | 主引用文献 | The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
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5F00
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | | 分子名称: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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7A3T
 | | Crystal structure of dengue 3 virus envelope glycoprotein in complex with the Fab fragment of the broadly neutralizing human antibody EDE1 C8 | | 分子名称: | Core protein, EDE1 C8 antibody Fab fragment, GLYCEROL, ... | | 著者 | Sharma, A, Vaney, M.C, Guardado-Calvo, P, Duquerroy, S, Rouvinski, A, Rey, F.A. | | 登録日 | 2020-08-18 | | 公開日 | 2021-12-08 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | The epitope arrangement on flavivirus particles contributes to Mab C10's extraordinary neutralization breadth across Zika and dengue viruses.
Cell, 184, 2021
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7H4S
 | | Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z1415893881 (A71EV2A-x1084) | | 分子名称: | 1-aminocyclopropane-1-carboxamide, DIMETHYL SULFOXIDE, Protease 2A, ... | | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-04 | | 公開日 | 2024-04-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
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9F6R
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7QU1
 | | Machupo virus GP1 glycoprotein in complex with Fab fragment of antibody MAC1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab MAC1 heavy chain, Fab MAC1 light chain, ... | | 著者 | Ng, W.M, Sahin, M, Krumm, S.A, Seow, J, Zeltina, A, Harlos, K, Paesen, G, Pinschewer, D.D, Doores, K.J, Bowden, T.A. | | 登録日 | 2022-01-17 | | 公開日 | 2022-02-09 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Contrasting Modes of New World Arenavirus Neutralization by Immunization-Elicited Monoclonal Antibodies.
Mbio, 13, 2022
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5SI5
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(nc2c(c1)nc(N[S](C)(=O)=O)c3c(nc(n23)CCC)C)OC, micromolar IC50=0.039264 | | 分子名称: | MAGNESIUM ION, N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4E6T
 | | Structure of LpxA from Acinetobacter baumannii at 1.8A resolution (P212121 form) | | 分子名称: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CITRATE ANION | | 著者 | Badger, J, Chie-Leon, B, Logan, C, Sridhar, V, Sankaran, B, Zwart, P.H, Nienaber, V. | | 登録日 | 2012-03-15 | | 公開日 | 2012-12-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure determination of LpxA from the lipopolysaccharide-synthesis pathway of Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 68, 2012
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5LJ3
 | | Structure of the core of the yeast spliceosome immediately after branching | | 分子名称: | CEF1, CLF1, CWC15, ... | | 著者 | Galej, W.P, Wilkinson, M.F, Fica, S.M, Oubridge, C, Newman, A.J, Nagai, K. | | 登録日 | 2016-07-17 | | 公開日 | 2016-08-03 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | Cryo-EM structure of the spliceosome immediately after branching.
Nature, 537, 2016
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2DE2
 | | Crystal structure of desulfurization enzyme DSZB | | 分子名称: | ACETATE ION, DIBENZOTHIOPHENE DESULFURIZATION ENZYME B, GLYCEROL | | 著者 | Lee, W.C, Ohshiro, T, Matsubara, T, Izumi, Y, Tanokura, M. | | 登録日 | 2006-02-08 | | 公開日 | 2006-08-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure and desulfurization mechanism of 2'-hydroxybiphenyl-2-sulfinic acid desulfinase.
J.Biol.Chem., 281, 2006
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3TTZ
 | | Crystal structure of a topoisomerase ATPase inhibitor | | 分子名称: | 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid, DNA gyrase subunit B, MAGNESIUM ION | | 著者 | Boriack-Sjodin, P.A, Read, J, Eakin, A.E, Sherer, B.A. | | 登録日 | 2011-09-15 | | 公開日 | 2011-11-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Pyrrolamide DNA gyrase inhibitors: Optimization of antibacterial activity and efficacy.
Bioorg.Med.Chem.Lett., 21, 2011
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3HFW
 | | Crystal Structure of human ADP-ribosylhydrolase 1 (hARH1) | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Mueller-Dieckmann, C, Weiss, M.S, Mueller-Dieckmann, J, Koch-Nolte, F. | | 登録日 | 2009-05-13 | | 公開日 | 2010-05-26 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Crystal Structure of human ADP-ribosylhydrolase 1
To be Published
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5SFG
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]5CN(c4ccc(cn4)Cl)CC5)=O, micromolar IC50=0.006043 | | 分子名称: | MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEV
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C)nc(c(n1)CCc2nc(cn2C)c3ccccc3)C)C, micromolar IC50=0.081773 | | 分子名称: | 2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]pyrazine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2025-08-06 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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7DG6
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4Q0I
 | | Deinococcus radiodurans BphP PAS-GAF D207A mutant | | 分子名称: | 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, Bacteriophytochrome, ISOPROPYL ALCOHOL | | 著者 | Burgie, E.S, Vierstra, R.D. | | 登録日 | 2014-04-02 | | 公開日 | 2014-07-16 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.744 Å) | | 主引用文献 | Crystallographic and Electron Microscopic Analyses of a Bacterial Phytochrome Reveal Local and Global Rearrangements during Photoconversion.
J.Biol.Chem., 289, 2014
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3LLV
 | | The Crystal Structure of the NAD(P)-binding domain of an Exopolyphosphatase-related protein from Archaeoglobus fulgidus to 1.7A | | 分子名称: | Exopolyphosphatase-related protein, PHOSPHATE ION | | 著者 | Stein, A.J, Chang, C, Weger, A, Hendricks, R, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2010-01-29 | | 公開日 | 2010-02-09 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The Crystal Structure of the NAD(P)-binding domain of an Exopolyphosphatase-related protein from Archaeoglobus fulgidus to 1.7A
To be Published
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3P4L
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5CGB
 | | Crystal structure of FimH in complex with heptyl alpha-D-septanoside | | 分子名称: | (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol, Protein FimH, SULFATE ION | | 著者 | Jakob, R.P, Preston, R.P, Zihlmann, P, Fiege, B, Sager, C.P, Vannam, R, Rabbani, S, Zalewski, A, Maier, T, Ernst, B, Peczuh, M. | | 登録日 | 2015-07-09 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The price of flexibility - a case study on septanoses as pyranose mimetics.
Chem Sci, 9, 2018
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3WVU
 | | Crystal Structure of RuCO/apo-R52CFr | | 分子名称: | 1,2-ETHANEDIOL, CADMIUM ION, Ferritin light chain, ... | | 著者 | Fujita, K, Tanaka, Y, Abe, S, Hikage, T, Kuchimaru, T, Kizaka-Kondoh, S, Ueno, T. | | 登録日 | 2014-06-09 | | 公開日 | 2015-07-15 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Intracellular CO release from composite of ferritin and ruthenium carbonyl complexes.
J.Am.Chem.Soc., 136, 2014
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5SGE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)NC(n3c2ncc3)=O, micromolar IC50=7.776412 | | 分子名称: | (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Hunkeler, W, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5F02
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | | 分子名称: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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9C3Y
 | | Crystal structure of biphenyl synthase from Malus domestica complexed with tetraketide-CoA mimetic | | 分子名称: | (3R)-butane-1,3-diol, BIS3 biphenyl synthase, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (14R)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen diphosphate | | 著者 | Re, R.N, Noel, J.P, Burkart, M.D. | | 登録日 | 2024-06-02 | | 公開日 | 2025-05-14 | | 最終更新日 | 2025-05-21 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | Elucidating the Iterative Elongation Mechanism in a Type III Polyketide Synthase.
J.Am.Chem.Soc., 147, 2025
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