3U4I
 
 | | CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template | | Descriptor: | ADP-ribosyl cyclase 1, Cyclic adenosine 5'-diphosphocarbocyclic ribose | | Authors: | Liu, Q, Hao, Q, Lee, H.C, Graeff, R. | | Deposit date: | 2011-10-08 | | Release date: | 2012-10-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.118 Å) | | Cite: | CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template
Plos One, 8, 2013
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7PUP
 | | INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol 1,3,4-trisphosphate 5/6-kinase 4 | | Authors: | Whitfield, H, He, S, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2021-09-30 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | 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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8G9D
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- phosphonodifluoroacetamide inositol pentakisphosphate (5-PCF2Am-InsP5), an analogue of 5-InsP7 | | Descriptor: | (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 | | Authors: | Zong, G, Wang, H, Shears, S. | | Deposit date: | 2023-02-21 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fluorination Influences the Bioisostery of Myo-Inositol Pyrophosphate Analogs.
Chemistry, 29, 2023
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8G9C
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- difluoromethylenebisphosphonate inositol pentakisphosphate (5-PCF2P-IP5), an analogue of 5-InsP7 | | Descriptor: | CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, FLUORIDE ION, ... | | Authors: | Zong, G, Wang, H, Shears, S. | | Deposit date: | 2023-02-21 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fluorination Influences the Bioisostery of Myo-Inositol Pyrophosphate Analogs.
Chemistry, 29, 2023
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8G9E
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6SRR
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6SQU
 | | Crystal structure of human SHIP2 catalytic domain in complex with 1,2,4 Dimer | | Descriptor: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 | | Authors: | Whitfield, H, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2019-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | 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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6E92
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845 | | Descriptor: | 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.772 Å) | | Cite: | 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
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140 | | Descriptor: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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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6E8P
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49 | | Descriptor: | (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-30 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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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2PGL
 | | Catalysis associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable substrate analog | | Descriptor: | ADP-ribosyl cyclase 1, N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE | | Authors: | Liu, Q, Kriksunov, I.A, Moreau, C, Graeff, R, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2007-04-09 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Catalysis-associated Conformational Changes Revealed by Human CD38 Complexed with a Non-hydrolyzable Substrate Analog
J.Biol.Chem., 282, 2007
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2PGJ
 | | Catalysis associated conformational changes revealed by human cd38 complexed with a non-hydrolyzable substrate analog | | Descriptor: | ADP-ribosyl cyclase 1, N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE | | Authors: | Liu, Q, Kriksunov, I.A, Moreau, C, Graeff, R, Potter, B.V.L, Lee, H.C, Hao, Q. | | Deposit date: | 2007-04-09 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Catalysis-associated Conformational Changes Revealed by Human CD38 Complexed with a Non-hydrolyzable Substrate Analog
J.Biol.Chem., 282, 2007
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6FL8
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with purpurogallin and ADP | | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-01-25 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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6FL3
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with myo-IP5 and ADP | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-DIPHOSPHATE, Inositol-pentakisphosphate 2-kinase, ... | | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-01-25 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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6FJK
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with myo-IP6 and ADP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-DIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, ... | | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-01-22 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.025 Å) | | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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6GFG
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-chiro inositol hexakisphosphate, Inositol-pentakisphosphate 2-kinase, ... | | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-04-30 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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6GFH
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with neo-IP5 and ATP | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-04-30 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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6E91
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484 | | Descriptor: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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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7MOJ
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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)) | | Descriptor: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, PHOSPHATE ION, Tyrosine-protein phosphatase DSP1 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
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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 | | Descriptor: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, INOSITOL HEXAKISPHOSPHATE, Tyrosine-protein phosphatase DSP1 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 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
 | | 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) | | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, Tyrosine-protein phosphatase DSP1 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
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7MOL
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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 | | Descriptor: | (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 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
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