1B55
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![BU of 1b55 by Molmil](/molmil-images/mine/1b55) | PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE | 分子名称: | INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, TYROSINE-PROTEIN KINASE BTK, ZINC ION | 著者 | Djinovic Carugo, K, Baraldi, E, Hyvoenen, M, Lo Surdo, P, Riley, A.M, Potter, B.V.L, O'Brien, R, Ladbury, J.E, Saraste, M. | 登録日 | 1999-01-12 | 公開日 | 1999-06-15 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate. Structure Fold.Des., 7, 1999
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3U4I
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![BU of 3u4i by Molmil](/molmil-images/mine/3u4i) | CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template | 分子名称: | ADP-ribosyl cyclase 1, Cyclic adenosine 5'-diphosphocarbocyclic ribose | 著者 | Liu, Q, Hao, Q, Lee, H.C, Graeff, R. | 登録日 | 2011-10-08 | 公開日 | 2012-10-10 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.118 Å) | 主引用文献 | CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template Plos One, 8, 2013
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3U4H
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![BU of 3u4h by Molmil](/molmil-images/mine/3u4h) | CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template | 分子名称: | 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose, ADP-ribosyl cyclase 1 | 著者 | Liu, Q, Hao, Q, Lee, H.C, Graeff, R. | 登録日 | 2011-10-08 | 公開日 | 2012-10-10 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.878 Å) | 主引用文献 | CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template Plos One, 8, 2013
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6GFG
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![BU of 6gfg by Molmil](/molmil-images/mine/6gfg) | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, D-chiro inositol hexakisphosphate, Inositol-pentakisphosphate 2-kinase, ... | 著者 | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | 登録日 | 2018-04-30 | 公開日 | 2018-09-12 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem., 61, 2018
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6GFH
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![BU of 6gfh by Molmil](/molmil-images/mine/6gfh) | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with neo-IP5 and ATP | 分子名称: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | 著者 | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | 登録日 | 2018-04-30 | 公開日 | 2018-09-12 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem., 61, 2018
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2PGJ
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![BU of 2pgj by Molmil](/molmil-images/mine/2pgj) | Catalysis associated conformational changes revealed by human cd38 complexed with a non-hydrolyzable substrate analog | 分子名称: | ADP-ribosyl cyclase 1, N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE | 著者 | Liu, Q, Kriksunov, I.A, Moreau, C, Graeff, R, Potter, B.V.L, Lee, H.C, Hao, Q. | 登録日 | 2007-04-09 | 公開日 | 2007-04-24 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Catalysis-associated Conformational Changes Revealed by Human CD38 Complexed with a Non-hydrolyzable Substrate Analog J.Biol.Chem., 282, 2007
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2PGL
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![BU of 2pgl by Molmil](/molmil-images/mine/2pgl) | Catalysis associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable substrate analog | 分子名称: | ADP-ribosyl cyclase 1, N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE | 著者 | Liu, Q, Kriksunov, I.A, Moreau, C, Graeff, R, Potter, B.V.L, Lee, H.C, Hao, Q. | 登録日 | 2007-04-09 | 公開日 | 2007-04-24 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Catalysis-associated Conformational Changes Revealed by Human CD38 Complexed with a Non-hydrolyzable Substrate Analog J.Biol.Chem., 282, 2007
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7PUP
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![BU of 7pup by Molmil](/molmil-images/mine/7pup) | INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Inositol 1,3,4-trisphosphate 5/6-kinase 4 | 著者 | Whitfield, H, He, S, Brearley, C.A, Hemmings, A.M. | 登録日 | 2021-09-30 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Diversification in the inositol tris/tetrakisphosphate kinase (ITPK) family: crystal structure and enzymology of the outlier AtITPK4. Biochem.J., 480, 2023
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6SQU
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![BU of 6squ by Molmil](/molmil-images/mine/6squ) | Crystal structure of human SHIP2 catalytic domain in complex with 1,2,4 Dimer | 分子名称: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 | 著者 | Whitfield, H, Brearley, C.A, Hemmings, A.M. | 登録日 | 2019-09-04 | 公開日 | 2021-01-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention. J.Med.Chem., 64, 2021
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8G9C
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![BU of 8g9c by Molmil](/molmil-images/mine/8g9c) | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- difluoromethylenebisphosphonate inositol pentakisphosphate (5-PCF2P-IP5), an analogue of 5-InsP7 | 分子名称: | CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, FLUORIDE ION, ... | 著者 | Zong, G, Wang, H, Shears, S. | 登録日 | 2023-02-21 | 公開日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Fluorination Influences the Bioisostery of Myo-Inositol Pyrophosphate Analogs. Chemistry, 29, 2023
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8G9E
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8G9D
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![BU of 8g9d by Molmil](/molmil-images/mine/8g9d) | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- phosphonodifluoroacetamide inositol pentakisphosphate (5-PCF2Am-InsP5), an analogue of 5-InsP7 | 分子名称: | (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid, Diphosphoinositol polyphosphate phosphohydrolase 1 | 著者 | Zong, G, Wang, H, Shears, S. | 登録日 | 2023-02-21 | 公開日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Fluorination Influences the Bioisostery of Myo-Inositol Pyrophosphate Analogs. Chemistry, 29, 2023
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7MOJ
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7MOF
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![BU of 7mof by Molmil](/molmil-images/mine/7mof) | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 6-diphosphoinositol 1,2,3,4,5-pentakisphosphate 6-InsP7 | 分子名称: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, INOSITOL HEXAKISPHOSPHATE, Tyrosine-protein phosphatase DSP1 | 著者 | Wang, H, Shears, S.B. | 登録日 | 2021-05-01 | 公開日 | 2022-03-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop. Nat Commun, 13, 2022
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7MOM
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7MOE
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![BU of 7moe by Molmil](/molmil-images/mine/7moe) | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1)Cys150Ser in complex with 5-diphosphoinositol 1,2,3,4,6-pentakisphosphate (5-InsP7) | 分子名称: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, Tyrosine-protein phosphatase DSP1 | 著者 | Wang, H, Shears, S.B. | 登録日 | 2021-05-01 | 公開日 | 2022-03-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop. Nat Commun, 13, 2022
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7MOK
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7MOL
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7MOI
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7MOG
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![BU of 7mog by Molmil](/molmil-images/mine/7mog) | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 5-PCF2 Am-InsP5, an analogue of 5-InsP7 | 分子名称: | (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid, Tyrosine-protein phosphatase DSP1 | 著者 | Wang, H, Shears, S.B. | 登録日 | 2021-05-01 | 公開日 | 2022-03-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop. Nat Commun, 13, 2022
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7MOH
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![BU of 7moh by Molmil](/molmil-images/mine/7moh) | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 5-diphosphoinositol 1,3,4,6-tetrakisphosphate (5PP-InsP4) and phosphate in conformation B (Pi(B)) | 分子名称: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, PHOSPHATE ION, Tyrosine-protein phosphatase DSP1 | 著者 | Wang, H, Shears, S.B. | 登録日 | 2021-05-01 | 公開日 | 2022-03-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop. Nat Commun, 13, 2022
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7MOD
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6E91
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![BU of 6e91 by Molmil](/molmil-images/mine/6e91) | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484 | 分子名称: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-31 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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6E92
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![BU of 6e92 by Molmil](/molmil-images/mine/6e92) | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845 | 分子名称: | 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-31 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.772 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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6E8X
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![BU of 6e8x by Molmil](/molmil-images/mine/6e8x) | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140 | 分子名称: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-31 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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