4BQU
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![BU of 4bqu by Molmil](/molmil-images/mine/4bqu) | Japanin from Rhipicephalus appendiculatus bound to cholesterol: Orthorhombic crystal form | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | 著者 | Roversi, P, Johnson, S, Preston, S, Austyn, J.M, Nuttall, P, Lea, S.M. | 登録日 | 2013-06-02 | 公開日 | 2014-06-18 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Structural basis of cholesterol binding by a novel clade of dendritic cell modulators from ticks. Sci Rep, 7, 2017
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4CM6
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![BU of 4cm6 by Molmil](/molmil-images/mine/4cm6) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | 分子名称: | (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Barrack, K.L, Hunter, W.N. | 登録日 | 2014-01-15 | 公開日 | 2015-01-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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4CLR
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4CMC
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![BU of 4cmc by Molmil](/molmil-images/mine/4cmc) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | 分子名称: | N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1 | 著者 | Barrack, K.L, Hunter, W.N. | 登録日 | 2014-01-16 | 公開日 | 2015-01-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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4CME
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![BU of 4cme by Molmil](/molmil-images/mine/4cme) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | 分子名称: | N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1 | 著者 | Barrack, K.L, Hunter, W.N. | 登録日 | 2014-01-16 | 公開日 | 2015-01-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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4CM9
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![BU of 4cm9 by Molmil](/molmil-images/mine/4cm9) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, ACETATE ION, ... | 著者 | Barrack, K.L, Hunter, W.N. | 登録日 | 2014-01-15 | 公開日 | 2015-01-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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4CLH
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4CLD
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4CMJ
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4BOE
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![BU of 4boe by Molmil](/molmil-images/mine/4boe) | Japanin from Rhipicephalus appendiculatus bound to cholesterol: Tetragonal crystal form | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | 著者 | Roversi, P, Johnson, S, Preston, S, Austyn, J.M, Nuttall, P, Lea, S.M. | 登録日 | 2013-05-19 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Structural basis of cholesterol binding by a novel clade of dendritic cell modulators from ticks. Sci Rep, 7, 2017
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7A0P
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![BU of 7a0p by Molmil](/molmil-images/mine/7a0p) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11i | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | 登録日 | 2020-08-10 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
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7AP2
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![BU of 7ap2 by Molmil](/molmil-images/mine/7ap2) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound LeuS7HMDDA | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | 著者 | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | 登録日 | 2020-10-15 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors. Molecules, 25, 2020
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3I05
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5R2A
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![BU of 5r2a by Molmil](/molmil-images/mine/5r2a) | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H02, DMSO-free | 分子名称: | 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one, Endothiapepsin | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (1.049 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R28
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![BU of 5r28 by Molmil](/molmil-images/mine/5r28) | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G08, DMSO-free | 分子名称: | Endothiapepsin, N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (1.019 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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4G7G
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![BU of 4g7g by Molmil](/molmil-images/mine/4g7g) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)] | 分子名称: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | 著者 | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | 登録日 | 2012-07-20 | 公開日 | 2013-07-24 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis. J Infect Dis, 212, 2015
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3V94
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![BU of 3v94 by Molmil](/molmil-images/mine/3v94) | TcrPDEC1 catalytic domain in complex with inhibitor wyq16 | 分子名称: | Cyclic nucleotide specific phosphodiesterase, MAGNESIUM ION, ZINC ION, ... | 著者 | Wang, H, Kunz, S, Chen, G, Seebeck, T, Wan, Y, Robinson, H, Martinelli, S, Ke, H. | 登録日 | 2011-12-23 | 公開日 | 2012-02-22 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | TcrPDEC1 catalytic domain in complex with inhibitor wyq16 To be Published
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5QYA
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![BU of 5qya by Molmil](/molmil-images/mine/5qya) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D02a | 分子名称: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, R-1,2-PROPANEDIOL, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-02-12 | 公開日 | 2020-06-10 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R9T
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![BU of 5r9t by Molmil](/molmil-images/mine/5r9t) | PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha | 分子名称: | 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-04 | 公開日 | 2020-07-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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5R9B
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4GEB
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![BU of 4geb by Molmil](/molmil-images/mine/4geb) | Kynurenine Aminotransferase II Inhibitors | 分子名称: | (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial, ... | 著者 | Pandit, J. | 登録日 | 2012-08-01 | 公開日 | 2013-03-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency. Bioorg.Med.Chem.Lett., 23, 2013
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6Z1V
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![BU of 6z1v by Molmil](/molmil-images/mine/6z1v) | Structure of the EC2 domain of CD9 in complex with nanobody 4E8 | 分子名称: | 1,2-ETHANEDIOL, ACETIC ACID, CD9 antigen, ... | 著者 | Oosterheert, W, Pearce, N.M, Gros, P. | 登録日 | 2020-05-14 | 公開日 | 2020-09-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F. Life Sci Alliance, 3, 2020
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5R0E
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![BU of 5r0e by Molmil](/molmil-images/mine/5r0e) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D02, DMSO-free | 分子名称: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-12 | 公開日 | 2020-06-03 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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4NPV
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![BU of 4npv by Molmil](/molmil-images/mine/4npv) | Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | 分子名称: | 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | 著者 | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | 登録日 | 2013-11-22 | 公開日 | 2014-07-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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4DL8
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![BU of 4dl8 by Molmil](/molmil-images/mine/4dl8) | Crystal structure of Trypanosoma brucei dUTPase with dUMP, planar [AlF3-OPO3] transition state analogue, Mg2+, and Na+ | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ALUMINUM FLUORIDE, Deoxyuridine triphosphatase, ... | 著者 | Hemsworth, G.R, Gonzalez-Pacanowska, D, Wilson, K.S. | 登録日 | 2012-02-06 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.698 Å) | 主引用文献 | On the catalytic mechanism of dimeric dUTPases. Biochem.J., 456, 2013
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