7N4R
 
 | | Bruton's tyrosine kinase in complex with compound 21 | | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4Q
 | | Bruton's tyrosine kinase in complex with compound 45 | | 分子名称: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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1BQR
 | | REDUCED PSEUDOAZURIN | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Inoue, T, Nishio, N, Hamanaka, S, Shimomura, T, Harada, S, Suzuki, S, Kohzuma, T, Shidara, S, Iwasaki, H, Kai, Y. | | 登録日 | 1998-08-17 | | 公開日 | 1999-08-17 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystal structure determinations of oxidized and reduced pseudoazurins from Achromobacter cycloclastes. Concerted movement of copper site in redox forms with the rearrangement of hydrogen bond at a remote histidine.
J.Biol.Chem., 274, 1999
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3E9V
 | | Crystal structure of human B-cell Translocation Gene 2 (BTG2) | | 分子名称: | 1,2-ETHANEDIOL, Protein BTG2 | | 著者 | Sampathkumar, P, Romero, R, Wasserman, S, Hu, S, Maletic, M, Freeman, J, Tarun, G, Atwell, S, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | 登録日 | 2008-08-23 | | 公開日 | 2008-10-14 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal structure of human B-cell Translocation Gene 2 (BTG2)
To be Published
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1BQK
 | | OXIDIZED PSEUDOAZURIN | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Inoue, T, Nishio, N, Hamanaka, S, Shimomura, T, Harada, S, Suzuki, S, Kohzuma, T, Shidara, S, Iwasaki, H, Kai, Y. | | 登録日 | 1998-08-17 | | 公開日 | 1999-08-17 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Crystal structure determinations of oxidized and reduced pseudoazurins from Achromobacter cycloclastes. Concerted movement of copper site in redox forms with the rearrangement of hydrogen bond at a remote histidine.
J.Biol.Chem., 274, 1999
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1OKK
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5CMM
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1PUZ
 | | Solution NMR Structure of Protein NMA1147 from Neisseria meningitidis. Northeast Structural Genomics Consortium Target MR19 | | 分子名称: | conserved hypothetical protein | | 著者 | Liu, G, Xu, D, Sukumaran, D.K, Chiang, Y, Acton, T, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | 登録日 | 2003-06-25 | | 公開日 | 2004-06-29 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR structure of the hypothetical protein NMA1147 from Neisseria meningitidis reveals a distinct 5-helix bundle.
Proteins, 55, 2004
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1Z62
 | | Indirubin-3'-aminooxy-acetate inhibits glycogen phosphorylase by binding at the inhibitor and the allosteric site. Broad specificities of the two sites | | 分子名称: | ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID, Glycogen phosphorylase, muscle form, ... | | 著者 | Kosmopoulou, M.N, Leonidas, D.D, Chrysina, E.D, Eisenbrand, G, Oikonomakos, N.G. | | 登録日 | 2005-03-21 | | 公開日 | 2006-03-07 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Indirubin-3'-Aminooxy-Acetate Inhibits Glycogen Phosphorylase by Binding at the Inhibitor and the Allosteric Site. Broad Specificities of the Two Sites
LETT.DRUG DES.DISCOVERY, 2, 2005
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5CMK
 | | Crystal structure of the GluK2EM LBD dimer assembly complex with glutamate and LY466195 | | 分子名称: | (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid, CHLORIDE ION, GLUTAMIC ACID, ... | | 著者 | Chittori, S, Mayer, M.L. | | 登録日 | 2015-07-16 | | 公開日 | 2016-07-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Structural basis of kainate subtype glutamate receptor desensitization.
Nature, 537, 2016
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1GFZ
 | | FLAVOPIRIDOL INHIBITS GLYCOGEN PHOSPHORYLASE BY BINDING AT THE INHIBITOR SITE | | 分子名称: | CAFFEINE, GLYCOGEN PHOSPHORYLASE, INOSINIC ACID, ... | | 著者 | Oikonomakos, N.G, Zographos, S.E, Skamnaki, V.T, Tsitsanou, K.E, Johnson, L.N. | | 登録日 | 2000-06-29 | | 公開日 | 2000-07-26 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Flavopiridol inhibits glycogen phosphorylase by binding at the inhibitor site.
J.Biol.Chem., 275, 2000
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1FUJ
 | | PR3 (MYELOBLASTIN) | | 分子名称: | PR3, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Fujinaga, M, Chernaia, M.M, Halenbeck, R, Koths, K, James, M.N.G. | | 登録日 | 1996-01-25 | | 公開日 | 1996-07-11 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The crystal structure of PR3, a neutrophil serine proteinase antigen of Wegener's granulomatosis antibodies.
J.Mol.Biol., 261, 1996
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1B54
 | | CRYSTAL STRUCTURE OF A YEAST HYPOTHETICAL PROTEIN-A STRUCTURE FROM BNL'S HUMAN PROTEOME PROJECT | | 分子名称: | PYRIDOXAL-5'-PHOSPHATE, YEAST HYPOTHETICAL PROTEIN | | 著者 | Swaminathan, S, Eswaramoorthy, S, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | 登録日 | 1999-01-12 | | 公開日 | 1999-01-27 | | 最終更新日 | 2021-02-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure of a yeast hypothetical protein selected by a structural genomics approach.
Acta Crystallogr.,Sect.D, 59, 2003
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6YYN
 | | Structure of Cathepsin S in complex with Compound 14 | | 分子名称: | CITRATE ANION, Cathepsin S, SULFATE ION, ... | | 著者 | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | 登録日 | 2020-05-05 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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7OAM
 | | Kinase domain of MERTK in complex with compound 8 | | 分子名称: | 1,2-ETHANEDIOL, 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | | 著者 | Schroeder, M, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-04-19 | | 公開日 | 2021-05-19 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
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2ZOL
 | | Crystal structure of H-2Db in complex with the W513S variant of JHMV epitope S510 | | 分子名称: | 9-meric peptide from Spike glycoprotein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | 著者 | Theodossis, A, Dunstone, M.A, Rossjohn, J. | | 登録日 | 2008-05-22 | | 公開日 | 2008-06-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural and biological basis of CTL escape in coronavirus-infected mice.
J Immunol., 180, 2008
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6YYP
 | | Structure of Cathepsin S in complex with Compound 2 | | 分子名称: | 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ... | | 著者 | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | 登録日 | 2020-05-05 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYO
 | | Structure of Cathepsin S in complex with Compound 1 | | 分子名称: | 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... | | 著者 | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | 登録日 | 2020-05-05 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYQ
 | | Structure of Cathepsin S in complex with Compound 3 | | 分子名称: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S | | 著者 | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | 登録日 | 2020-05-05 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6C2T
 | | Aurora A ligand complex | | 分子名称: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid, Aurora kinase A, DIMETHYL SULFOXIDE, ... | | 著者 | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | | 登録日 | 2018-01-08 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Cancer Discov, 9, 2019
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6YYR
 | | Structure of Cathepsin S in complex with Compound 20b | | 分子名称: | (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ... | | 著者 | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | 登録日 | 2020-05-05 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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1BU6
 | | CRYSTAL STRUCTURES OF ESCHERICHIA COLI GLYCEROL KINASE AND THE MUTANT A65T IN AN INACTIVE TETRAMER: CONFORMATIONAL CHANGES AND IMPLICATIONS FOR ALLOSTERIC REGULATION | | 分子名称: | GLYCEROL, PROTEIN (GLYCEROL KINASE), SULFATE ION | | 著者 | Feese, M.D, Faber, H.R, Bystrom, C.E, Pettigrew, D.W, Remington, S.J. | | 登録日 | 1998-08-30 | | 公開日 | 1998-09-16 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Glycerol kinase from Escherichia coli and an Ala65-->Thr mutant: the crystal structures reveal conformational changes with implications for allosteric regulation.
Structure, 6, 1998
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5CT7
 | | BRAF in Complex with RAF265 | | 分子名称: | 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine, Serine/threonine-protein kinase B-raf | | 著者 | Appleton, B.A. | | 登録日 | 2015-07-23 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3.17 Å) | | 主引用文献 | Discovery of RAF265: A Potent mut-B-RAF Inhibitor for the Treatment of Metastatic Melanoma.
Acs Med.Chem.Lett., 6, 2015
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8FZU
 | | The von Willebrand factor A domain of human capillary morphogenesis gene II, flexibly fused to the 1TEL crystallization chaperone, Thr-Val linker variant, Expressed with SUMO tag | | 分子名称: | POTASSIUM ION, SULFATE ION, Transcription factor ETV6,Anthrax toxin receptor 2 | | 著者 | Gajjar, P.L, Litchfield, C.M, Callahan, M, Redd, N, Doukov, T, Lebedev, A, Moody, J.D. | | 登録日 | 2023-01-30 | | 公開日 | 2023-07-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Increasing the bulk of the 1TEL-target linker and retaining the 10×His tag in a 1TEL-CMG2-vWa construct improves crystal order and diffraction limits.
Acta Crystallogr D Struct Biol, 79, 2023
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6TPR
 | | PqsR (MvfR) bound to inhibitory compound 40 | | 分子名称: | 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide, Transcriptional regulator MvfR | | 著者 | Richardson, W.K, Emsley, J. | | 登録日 | 2019-12-14 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa.
Front Chem, 8, 2020
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