8ZJB
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9B1Z
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9B22
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9B21
| Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (ADP Ribose bound, Orthorhombic P form) | Descriptor: | ADP-ribose pyrophosphatase, MAGNESIUM ION, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2024-03-14 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (ADP Ribose bound, Orthorhombic P form) To be published
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9B20
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8RIY
| Human NUDT5 with ibrutinib derivative | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | Authors: | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | Deposit date: | 2023-12-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.288 Å) | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
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8RDZ
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8PTT
| Human NUDT5 in complex with MRK-952 | Descriptor: | 6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine, ADP-sugar pyrophosphatase, MAGNESIUM ION | Authors: | Diaz-Saez, L, Koekemoer, L, Feyerherm, C, Sloman, S, Fischer, C, Schneider, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K.V.M. | Deposit date: | 2023-07-14 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Human NUDT5 in complex with MRK-952 To Be Published
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8TFA
| Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with myo-5-PP-IP4, produced upon myo-(2OH)-IP5 phosphorylation by TvIPK | Descriptor: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Zong, G, Wang, H, Shears, S.B. | Deposit date: | 2023-07-09 | Release date: | 2023-11-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus. Embo J., 43, 2024
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8TF9
| Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with myo-5-IP7, produced upon myo-IP6 phosphorylation by TvI | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Zong, G, Wang, H, Shears, S.B. | Deposit date: | 2023-07-09 | Release date: | 2023-11-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus. Embo J., 43, 2024
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8T99
| Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with Scyllo-L-1,4-[PP]2-(2,3)IP2, Mg, and Fluoride ion | Descriptor: | (1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)], CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Zong, G, Wang, H, Shears, S.B. | Deposit date: | 2023-06-23 | Release date: | 2023-11-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus. Embo J., 43, 2024
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8T98
| Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with Scyllo-3-PP-(1,2,4,5)IP4, Mg, and Fluoride ion | Descriptor: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Zong, G, Wang, H, Shears, S.B. | Deposit date: | 2023-06-23 | Release date: | 2023-11-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus. Embo J., 43, 2024
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8SXS
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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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8I8T
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8I8S
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8I1C
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8I1A
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8I1I
| Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP at pH 7.7 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, SODIUM ION, [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Nakamura, T, Yamagata, Y. | Deposit date: | 2023-01-13 | Release date: | 2023-03-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Protonation states of Asp residues in the human Nudix hydrolase MTH1 contribute to its broad substrate recognition. Febs Lett., 597, 2023
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8I1D
| Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 7.7 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, SODIUM ION, [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Nakamura, T, Yamagata, Y. | Deposit date: | 2023-01-13 | Release date: | 2023-03-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Protonation states of Asp residues in the human Nudix hydrolase MTH1 contribute to its broad substrate recognition. Febs Lett., 597, 2023
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8I1E
| Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 8.0 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, SODIUM ION, [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Authors: | Nakamura, T, Yamagata, Y. | Deposit date: | 2023-01-13 | Release date: | 2023-03-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Protonation states of Asp residues in the human Nudix hydrolase MTH1 contribute to its broad substrate recognition. Febs Lett., 597, 2023
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8I18
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8I19
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8I1H
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