4BDB
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![BU of 4bdb by Molmil](/molmil-images/mine/4bdb) | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | 分子名称: | 1,2-ETHANEDIOL, 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol, NITRATE ION, ... | 著者 | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | 登録日 | 2012-10-05 | 公開日 | 2013-06-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4LQ3
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![BU of 4lq3 by Molmil](/molmil-images/mine/4lq3) | Crystal structure of human norovirus RNA-dependent RNA-polymerase bound to the inhibitor PPNDS | 分子名称: | 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid, 5'-R(P*GP*G)-3', MAGNESIUM ION, ... | 著者 | Milani, M, Tarantino, D, Mastrangelo, E, Croci, R. | 登録日 | 2013-07-17 | 公開日 | 2014-02-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Naphthalene-sulfonate inhibitors of human norovirus RNA-dependent RNA-polymerase. Antiviral Res., 102, 2014
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3RV8
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![BU of 3rv8 by Molmil](/molmil-images/mine/3rv8) | Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group | 分子名称: | 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid, 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | 著者 | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | 登録日 | 2011-05-06 | 公開日 | 2012-05-09 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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7DYQ
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![BU of 7dyq by Molmil](/molmil-images/mine/7dyq) | Crystal structure of histone lysine demethylase 4D (KDM4D) in complex with the inhibitor 5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile | 分子名称: | 5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile, FE (III) ION, Lysine-specific demethylase 4D | 著者 | Wang, T, Yang, L. | 登録日 | 2021-01-22 | 公開日 | 2022-01-26 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.998 Å) | 主引用文献 | Crystal structure of histone lysine demethylase 4D (KDM4D) in complex with the inhibitor 5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile To Be Published
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3RV6
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![BU of 3rv6 by Molmil](/molmil-images/mine/3rv6) | Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Phenyl R-Group | 分子名称: | 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid, 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI, ... | 著者 | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | 登録日 | 2011-05-06 | 公開日 | 2012-05-09 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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3DHW
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![BU of 3dhw by Molmil](/molmil-images/mine/3dhw) | Crystal structure of methionine importer MetNI | 分子名称: | D-methionine transport system permease protein metI, Methionine import ATP-binding protein metN | 著者 | Rees, D.C, Kaiser, J.T, Kadaba, N.S, Johnson, E, Lee, A.T. | 登録日 | 2008-06-18 | 公開日 | 2008-08-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | 主引用文献 | The high-affinity E. coli methionine ABC transporter: structure and allosteric regulation. Science, 321, 2008
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3CZ0
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![BU of 3cz0 by Molmil](/molmil-images/mine/3cz0) | Dimeric crystal structure of a pheromone binding protein from Apis mellifera in complex with the n-butyl benzene sulfonamide at pH 7.0 | 分子名称: | (2Z)-9-oxodec-2-enoic acid, CHLORIDE ION, GLYCEROL, ... | 著者 | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | 登録日 | 2008-04-27 | 公開日 | 2009-04-28 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release J.Mol.Biol., 390, 2009
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3MDW
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![BU of 3mdw by Molmil](/molmil-images/mine/3mdw) | The structure of N-formimino-L-Glutamate Iminohydrolase from Pseudomonas aeruginosa complexed with N-formimino-L-Aspartate | 分子名称: | GLYCEROL, N-[(E)-iminomethyl]-L-aspartic acid, N-formimino-L-Glutamate Iminohydrolase, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Marti-Arbona, R, Raushel, F.M, Almo, S.C. | 登録日 | 2010-03-30 | 公開日 | 2011-03-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.8979 Å) | 主引用文献 | Structure of N-Formimino-l-glutamate Iminohydrolase from Pseudomonas aeruginosa. Biochemistry, 54, 2015
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4KFB
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![BU of 4kfb by Molmil](/molmil-images/mine/4kfb) | HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, P51 RT, ... | 著者 | Bauman, J.D, Patel, D, Arnold, E. | 登録日 | 2013-04-26 | 公開日 | 2013-05-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.854 Å) | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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1YWL
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![BU of 1ywl by Molmil](/molmil-images/mine/1ywl) | |
4DVG
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![BU of 4dvg by Molmil](/molmil-images/mine/4dvg) | |
2AWQ
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![BU of 2awq by Molmil](/molmil-images/mine/2awq) | |
3TH8
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![BU of 3th8 by Molmil](/molmil-images/mine/3th8) | Structure of E. coli undecaprenyl diphosphate synthase complexed with BPH-1063 | 分子名称: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid, Undecaprenyl pyrophosphate synthase | 著者 | Cao, R, Zhu, W, Zhang, Y, Oldfield, E. | 登録日 | 2011-08-18 | 公開日 | 2012-07-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.114 Å) | 主引用文献 | HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis. ACS Med Chem Lett, 3, 2012
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3PAA
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![BU of 3paa by Molmil](/molmil-images/mine/3paa) | Mechanism of inactivation of E. coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid (S-ADFA) pH 8.0 | 分子名称: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminofuran-2-carboxylic acid, Aspartate aminotransferase, ... | 著者 | Liu, D, Pozharski, E, Fu, M, Silverman, R.B, Ringe, D. | 登録日 | 2010-10-19 | 公開日 | 2010-12-01 | 最終更新日 | 2019-07-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Mechanism of inactivation of Escherichia coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid . Biochemistry, 49, 2010
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4BWL
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![BU of 4bwl by Molmil](/molmil-images/mine/4bwl) | Structure of the Y137A mutant of E. coli N-acetylneuraminic acid lyase in complex with pyruvate, N-acetyl-D-mannosamine and N- acetylneuraminic acid | 分子名称: | 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE, 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid, N-ACETYLNEURAMINATE LYASE, ... | 著者 | Campeotto, I, Phillips, S.E.V, Pearson, A.R, Nelson, A, Berry, A. | 登録日 | 2013-07-03 | 公開日 | 2014-02-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, Qm/Mm Simulation and Mutagenesis. Acs Chem.Biol., 9, 2014
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2FEM
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![BU of 2fem by Molmil](/molmil-images/mine/2fem) | Mutant R188M of the Cytidine Monophosphate Kinase From E. Coli | 分子名称: | Cytidylate kinase | 著者 | Ofiteru, A, Bucurenci, N, Alexov, E, Bertrand, T, Briozzo, P, Munier-Lehmann, H, Tourneux, L, Barzu, O, Gilles, A.M. | 登録日 | 2005-12-16 | 公開日 | 2006-01-10 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural and functional consequences of single amino acid substitutions in the pyrimidine base binding pocket of Escherichia coli CMP kinase. Febs J., 274, 2007
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1G7O
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![BU of 1g7o by Molmil](/molmil-images/mine/1g7o) | NMR SOLUTION STRUCTURE OF REDUCED E. COLI GLUTAREDOXIN 2 | 分子名称: | GLUTAREDOXIN 2 | 著者 | Xia, B, Vlamis-Gardikas, A, Holmgren, A, Wright, P.E, Dyson, H.J. | 登録日 | 2000-11-10 | 公開日 | 2001-07-20 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of Escherichia coli glutaredoxin-2 shows similarity to mammalian glutathione-S-transferases. J.Mol.Biol., 310, 2001
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4O4R
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![BU of 4o4r by Molmil](/molmil-images/mine/4o4r) | Murine Norovirus RdRp in complex with PPNDS | 分子名称: | 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid, RNA-dependent-RNA-polymerase, SULFATE ION | 著者 | Croci, R, Tarantino, D, Milani, M, Pezzullo, M, Bolognesi, M, Mastrangelo, E. | 登録日 | 2013-12-19 | 公開日 | 2014-11-05 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | PPNDS inhibits murine Norovirus RNA-dependent RNA-polymerase mimicking two RNA stacking bases. Febs Lett., 588, 2014
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3QJH
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![BU of 3qjh by Molmil](/molmil-images/mine/3qjh) | The crystal structure of the 5c.c7 TCR | 分子名称: | 5c.c7 alpha chain, 5c.c7 beta chain | 著者 | Ely, L.K, Newell, E.W, Davis, M.M, Garcia, K.C. | 登録日 | 2011-01-28 | 公開日 | 2011-04-27 | 最終更新日 | 2011-08-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural basis of specificity and cross-reactivity in T cell receptors specific for cytochrome c-I-E(k). J.Immunol., 186, 2011
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3QJF
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![BU of 3qjf by Molmil](/molmil-images/mine/3qjf) | Crystal structure of the 2B4 TCR | 分子名称: | 2B4 alpha chain, 2B4 beta chain | 著者 | Ely, L.K, Newell, E.W, Davis, M.M, Garcia, K.C. | 登録日 | 2011-01-28 | 公開日 | 2011-04-27 | 最終更新日 | 2011-08-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural basis of specificity and cross-reactivity in T cell receptors specific for cytochrome c-I-E(k). J.Immunol., 186, 2011
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2FEO
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![BU of 2feo by Molmil](/molmil-images/mine/2feo) | Mutant R188M of The Cytidine Monophosphate Kinase from E. coli complexed with dCMP | 分子名称: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, Cytidylate kinase, SULFATE ION | 著者 | Ofiteru, A, Bucurenci, N, Alexov, E, Bertrand, T, Briozzo, P, Munier-Lehmann, H, Tourneux, L, Barzu, O, Gilles, A.M. | 登録日 | 2005-12-16 | 公開日 | 2006-01-10 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural and functional consequences of single amino acid substitutions in the pyrimidine base binding pocket of Escherichia coli CMP kinase. Febs J., 274, 2007
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3LXG
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![BU of 3lxg by Molmil](/molmil-images/mine/3lxg) | Crystal structure of rat phosphodiesterase 10A in complex with ligand WEB-3 | 分子名称: | 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, MAGNESIUM ION, ZINC ION, ... | 著者 | Mosbacher, T, Jestel, A, Steinbacher, S. | 登録日 | 2010-02-25 | 公開日 | 2010-05-19 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors. J.Med.Chem., 53, 2010
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4BEN
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![BU of 4ben by Molmil](/molmil-images/mine/4ben) | R39-imipenem Acyl-enzyme crystal structure | 分子名称: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, ... | 著者 | Van Elder, D, Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | 登録日 | 2013-03-11 | 公開日 | 2013-03-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Crystal Structures of R39-Imipenem Acyl-Enzyme. To be Published
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3MEG
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![BU of 3meg by Molmil](/molmil-images/mine/3meg) | HIV-1 K103N Reverse Transcriptase in Complex with TMC278 | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | 著者 | Lansdon, E.B. | 登録日 | 2010-03-31 | 公開日 | 2010-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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4QMT
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![BU of 4qmt by Molmil](/molmil-images/mine/4qmt) | MST3 in complex with HESPERADIN | 分子名称: | 1,2-ETHANEDIOL, N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE, Serine/threonine-protein kinase 24 | 著者 | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2014-06-16 | 公開日 | 2015-07-01 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3). Chemmedchem, 11, 2016
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