7NNJ
 
 | | Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105) | | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2, FORMIC ACID, ... | | Authors: | Dubianok, Y, Arruda Bezerra, G, Raux, B, Diaz Saez, L, Riley, A.M, Potter, B.V.L, Huber, K.V.M, von Delft, F. | | Deposit date: | 2021-02-24 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.755 Å) | | Cite: | Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105)
To Be Published
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1B55
 | | PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE | | Descriptor: | INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, TYROSINE-PROTEIN KINASE BTK, ZINC ION | | Authors: | 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. | | Deposit date: | 1999-01-12 | | Release date: | 1999-06-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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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6N5C
 | | Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 5-PCF2Am-InsP5 | | 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, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Wang, H, Shears, S.B, Riley, A, Potter, B. | | Deposit date: | 2018-11-21 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis of an alpha-phosphono-alpha , alpha-difluoroacetamide analogue of the diphosphoinositol pentakisphosphate 5-InsP7.
Medchemcomm, 10, 2019
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5BYB
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PA)2-IP4 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2015-06-10 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthetic tools for studying the chemical biology of InsP8.
Chem.Commun.(Camb.), 51, 2015
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5BYA
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PCP)2-IP4 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2015-06-10 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthetic tools for studying the chemical biology of InsP8.
Chem.Commun.(Camb.), 51, 2015
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4HN2
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMPPNP and a substrate analog 5PA-IP5 | | Descriptor: | (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2, MAGNESIUM ION, ... | | Authors: | Wang, H. | | Deposit date: | 2012-10-18 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | First synthetic analogues of diphosphoinositol polyphosphates: interaction with PP-InsP(5) kinase.
Chem.Commun.(Camb.), 48, 2012
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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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8OXE
 | | Inositol 1,3,4-trisphosphate 5/6-kinase 1 from Solanum tuberosum (StITPK1) in complex with ADP/Mg2+ | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-tetrakisphosphate 1-kinase, MAGNESIUM ION | | Authors: | Faba-Rodriguez, R, Li, A.W.H, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2023-05-02 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal Structure and Enzymology of Solanum tuberosum Inositol Tris/Tetrakisphosphate Kinase 1 ( St ITPK1).
Biochemistry, 63, 2024
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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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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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4A9C
 | | Crystal structure of human SHIP2 in complex with biphenyl 2,3',4,5',6- pentakisphosphate | | Descriptor: | BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE, PHOSPHATIDYLINOSITOL-3,4,5-TRISPHOSPHATE 5-PHOSPHATASE 2 | | Authors: | Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Edwards, A.M, Ekblad, T, Graslund, S, Karlberg, T, Mills, S.J, Moche, M, Nyman, T, Persson, C, Potter, B.V.L, Schuler, H, Thorsell, A.G, Weigelt, J, Nordlund, P. | | Deposit date: | 2011-11-25 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Synthetic Polyphosphoinositide Headgroup Surrogate in Complex with Ship2 Provides a Rationale for Drug Discovery.
Acs Chem.Biol., 7, 2012
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8PPG
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate/ADP/Mn after reaction | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PP9
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPE
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate/ADP/Mn | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate, GLYCEROL, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPA
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-myo-inositol 1,4,6-trisphosphate/AMP-PNP/Mn | | Descriptor: | D-myo-inositol 1,4,6-trisphosphate, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPB
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-3-deoxy-myo-inositol 1,4,6-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D-3-deoxy-myo-inositol 1,4,6-trisphosphate, Inositol-trisphosphate 3-kinase A, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPC
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-chiro-inositol 2,3,5-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, L-chiro-inositol 2,3,5-trisphosphate, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PP8
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/Mn | | Descriptor: | Inositol-trisphosphate 3-kinase A, L-scyllo-inositol 1,2,4-trisphosphate, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPF
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4-trisphosphate/AMP-PNP/Mg | | Descriptor: | Inositol-trisphosphate 3-kinase A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPJ
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPI
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPD
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate, Inositol-trisphosphate 3-kinase A, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPH
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with alpha-D-glucopyranosyl 1,3,4-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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6SRR
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