6YQZ
 
 | | N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone | | 分子名称: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2020-04-18 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
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6YQW
 | | BRD9 with 4-chloro-2-methyl-methylamino-pyridazinone | | 分子名称: | 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, Bromodomain-containing protein 9 | | 著者 | Chung, C. | | 登録日 | 2020-04-18 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
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6TRK
 | | Phl p 6 fold stabilized mutant - S46Y | | 分子名称: | Pollen allergen Phl p 6, ZINC ION | | 著者 | Soh, W.T, Brandstetter, H. | | 登録日 | 2019-12-19 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | In silico Design of Phl p 6 Variants With Altered Fold-Stability Significantly Impacts Antigen Processing, Immunogenicity and Immune Polarization.
Front Immunol, 11, 2020
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6ZJB
 | | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Gp5A | | 分子名称: | GTP:AMP phosphotransferase AK3, mitochondrial, MAGNESIUM ION, ... | | 著者 | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | | 登録日 | 2020-06-28 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.822 Å) | | 主引用文献 | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3.
Biochemistry, 59, 2020
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6NE5
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6ZJD
 | | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor ATP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, GTP:AMP phosphotransferase AK3, ... | | 著者 | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | | 登録日 | 2020-06-28 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3.
Biochemistry, 59, 2020
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6ZJE
 | | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Ap5A | | 分子名称: | BIS(ADENOSINE)-5'-PENTAPHOSPHATE, CHLORIDE ION, GTP:AMP phosphotransferase AK3, ... | | 著者 | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | | 登録日 | 2020-06-28 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3.
Biochemistry, 59, 2020
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8BN6
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 | | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | | 著者 | Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | 登録日 | 2022-11-12 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus .
J.Med.Chem., 66, 2023
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6Y37
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6H14
 | | Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea | | 分子名称: | 1,2-ETHANEDIOL, 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2018-07-10 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6H13
 | | Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2018-07-10 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6H12
 | | Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2018-07-10 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6RFU
 | | In cellulo crystallization of Trypanosoma brucei IMP dehydrogenase enables the identification of ATP and GMP as genuine co-factors | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, GUANOSINE-5'-MONOPHOSPHATE, Inosine-5'-monophosphate dehydrogenase | | 著者 | Nass, K, Redecke, L, Perbandt, M, Yefanov, O, Gabdulkhakov, A, Duszenko, M, Chapman, H.N, Betzel, C. | | 登録日 | 2019-04-16 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | In cellulo crystallization of Trypanosoma brucei IMP dehydrogenase enables the identification of genuine co-factors.
Nat Commun, 11, 2020
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7PFP
 | | Full-length cryo-EM structure of the native human uromodulin (UMOD)/Tamm-Horsfall protein (THP) filament | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Uromodulin, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Jovine, L, Xu, C, Stsiapanava, A, Carroni, M, Tunyasuvunakool, K, Jumper, J, Wu, B. | | 登録日 | 2021-08-11 | | 公開日 | 2022-03-16 | | 最終更新日 | 2022-03-30 | | 実験手法 | ELECTRON MICROSCOPY (6.1 Å) | | 主引用文献 | Structure of the decoy module of human glycoprotein 2 and uromodulin and its interaction with bacterial adhesin FimH.
Nat.Struct.Mol.Biol., 29, 2022
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5AGU
 | | The sliding clamp of Mycobacterium tuberculosis in complex with a natural product. | | 分子名称: | (R,R)-2,3-BUTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA POLYMERASE III SUBUNIT BETA, ... | | 著者 | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | | 登録日 | 2015-02-03 | | 公開日 | 2015-06-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.173 Å) | | 主引用文献 | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins.
Science, 348, 2015
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5AH4
 | | The sliding clamp of Mycobacterium smegmatis in complex with a natural product. | | 分子名称: | CYCLOHEXYL GRISELIMYCIN, DNA POLYMERASE III SUBUNIT BETA, SODIUM ION | | 著者 | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | | 登録日 | 2015-02-04 | | 公開日 | 2015-06-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.313 Å) | | 主引用文献 | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins.
Science, 348, 2015
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8FJZ
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | 分子名称: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | 著者 | McTigue, M, Johnson, E, Cronin, C. | | 登録日 | 2022-12-20 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FH4
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | | 分子名称: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | 著者 | McTigue, M, Johnson, E, Cronin, C. | | 登録日 | 2022-12-13 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.827 Å) | | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FKO
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | 分子名称: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | 著者 | McTigue, M, Johnson, E, Cronin, C. | | 登録日 | 2022-12-21 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.104 Å) | | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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5IWC
 | | Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid] | | 分子名称: | 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Schnell, R, Maric, S, Lindqvist, Y, Schneider, G. | | 登録日 | 2016-03-22 | | 公開日 | 2016-08-17 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
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6OY4
 | | Crystal structure of complex between recombinant Der p 2.0103 and Fab fragment of 7A1 | | 分子名称: | Der p 2 variant 3, Fab fragment of IgG, HEAVY CHAIN, ... | | 著者 | Kapingidza, A.B, Offermann, L.R, Glesner, J, Wunschmann, S, Vailes, L.D, Chapman, M.D.C, Pomes, A, Chruszcz, M. | | 登録日 | 2019-05-14 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | A Human IgE Antibody Binding Site on Der p 2 for the Design of a Recombinant Allergen for Immunotherapy.
J Immunol., 203, 2019
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6SWN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD1 (GSK778) | | 分子名称: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4, ... | | 著者 | Chung, C. | | 登録日 | 2019-09-22 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6SWQ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046) | | 分子名称: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2019-09-22 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | | 主引用文献 | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6SWP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046) | | 分子名称: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 2 | | 著者 | Chung, C. | | 登録日 | 2019-09-22 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.604 Å) | | 主引用文献 | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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7R1R
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