4IAG
 
 | | Crystal structure of ZbmA, the zorbamycin binding protein from Streptomyces flavoviridis | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Zbm binding protein | | 著者 | Cuff, M.E, Bigelow, L, Bruno, C.J.P, Clancy, S, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | 登録日 | 2012-12-06 | | 公開日 | 2013-02-20 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal Structure of the Zorbamycin-Binding Protein ZbmA, the Primary Self-Resistance Element in Streptomyces flavoviridis ATCC21892.
Biochemistry, 54, 2015
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5T18
 | | Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | | 分子名称: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK | | 著者 | Muckelbauer, J.K. | | 登録日 | 2016-08-18 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.
J. Med. Chem., 59, 2016
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4K6Z
 | | The Jak1 kinase domain in complex with compound 37 | | 分子名称: | (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1 | | 著者 | Fong, R, Lupardus, P.J. | | 登録日 | 2013-04-16 | | 公開日 | 2013-10-02 | | 最終更新日 | 2013-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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7KAC
 | | Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE | | 分子名称: | 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one, Isoform 2 of Mitogen-activated protein kinase kinase kinase kinase 1 | | 著者 | Sheriff, S. | | 登録日 | 2020-09-30 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Using yeast surface display to engineer a soluble and crystallizable construct of hematopoietic progenitor kinase 1 (HPK1).
Acta Crystallogr.,Sect.F, 77, 2021
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4ASG
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | 分子名称: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, NICKEL (II) ION, [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | 著者 | Roe, S.M, Prodromou, C. | | 登録日 | 2012-05-01 | | 公開日 | 2013-04-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
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4ASA
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | 分子名称: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, CHLORIDE ION, [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | | 著者 | Roe, S.M, Prodromou, C. | | 登録日 | 2012-04-30 | | 公開日 | 2013-04-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
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7K7F
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7MU2
 | | Crystal Structure of WIPI2 in complex with W2IR of ATG16L1 | | 分子名称: | Autophagy-related protein 16-1, WD repeat domain phosphoinositide-interacting protein 2 | | 著者 | Strong, L.M, Flower, T.G, Buffalo, C.Z, Hurley, J.H. | | 登録日 | 2021-05-14 | | 公開日 | 2021-05-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural basis for membrane recruitment of ATG16L1 by WIPI2 in autophagy.
Elife, 10, 2021
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4E4L
 | | JAK1 kinase (JH1 domain) in complex with compound 30 | | 分子名称: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | 著者 | Eigenbrot, C. | | 登録日 | 2012-03-13 | | 公開日 | 2012-05-30 | | 最終更新日 | 2012-07-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E4M
 | | JAK2 kinase (JH1 domain) in complex with compound 30 | | 分子名称: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | | 著者 | Eigenbrot, C. | | 登録日 | 2012-03-13 | | 公開日 | 2012-05-30 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E4N
 | | JAK1 kinase (JH1 domain) in complex with compound 49 | | 分子名称: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | | 著者 | Eigenbrot, C. | | 登録日 | 2012-03-13 | | 公開日 | 2012-05-30 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4FK6
 | | JAK1 kinase (JH1 domain) in complex with compound 72 | | 分子名称: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | | 著者 | Eigenbrot, C, Steffek, M. | | 登録日 | 2012-06-12 | | 公開日 | 2012-11-07 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Bioorg.Med.Chem.Lett., 22, 2012
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4GFO
 | | TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | | 分子名称: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2012-08-03 | | 公開日 | 2013-06-19 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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3I81
 | | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide] | | 分子名称: | 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide, Insulin-like growth factor 1 receptor | | 著者 | Sack, J.S. | | 登録日 | 2009-07-09 | | 公開日 | 2009-12-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
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5KQF
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | 登録日 | 2016-07-06 | | 公開日 | 2016-09-07 | | 最終更新日 | 2016-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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5KR8
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | 登録日 | 2016-07-07 | | 公開日 | 2016-09-07 | | 最終更新日 | 2016-10-05 | | 実験手法 | X-RAY DIFFRACTION (2.118 Å) | | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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8SQX
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4NWM
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4E5W
 | | JAK1 kinase (JH1 domain) in complex with compound 26 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | | 著者 | Murray, J.M. | | 登録日 | 2012-03-14 | | 公開日 | 2012-05-30 | | 最終更新日 | 2012-07-11 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6D
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | | 分子名称: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2 | | 著者 | Murray, J.M. | | 登録日 | 2012-03-15 | | 公開日 | 2012-05-30 | | 最終更新日 | 2023-03-01 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6Q
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4GJ3
 | | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | | 分子名称: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | | 著者 | Ultsch, M.H. | | 登録日 | 2012-08-09 | | 公開日 | 2013-05-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
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6OSO
 | | The crystal structure of the isolate tryptophan synthase alpha-chain from Salmonella enterica serovar typhimurium at 1.75 Angstrom resolution | | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, SULFATE ION, ... | | 著者 | Hilario, E, Dunn, M.F, Mueller, L, Chang, C, Fan, L. | | 登録日 | 2019-05-01 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Backbone assignments and conformational dynamics in the S. typhimurium tryptophan synthase alpha-subunit from solution-state NMR.
J.Biomol.Nmr, 74, 2020
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6OUY
 | | The crystal structure of the isolate tryptophan synthase alpha-chain from Salmonella enterica serovar typhimurium at 1.60 Angstrom resolution | | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, SULFATE ION, ... | | 著者 | Hilario, E, Dunn, M.F, Mueller, L, Chang, C, Fan, L. | | 登録日 | 2019-05-06 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Backbone assignments and conformational dynamics in the S. typhimurium tryptophan synthase alpha-subunit from solution-state NMR.
J.Biomol.Nmr, 74, 2020
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7RJJ
 | | Crystal Structure of the Peptidoglycan Binding Domain of the Outer Membrane Protein (OmpA) from Klebsiella pneumoniae with bound D-alanine | | 分子名称: | CHLORIDE ION, D-ALANINE, OmpA family protein | | 著者 | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-07-21 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-06-14 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae.
Microbiol Resour Announc, 12, 2023
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