8P8C
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![BU of 8p8c by Molmil](/molmil-images/mine/8p8c) | HUMAN CD38 ECTODOMAIN BOUND TO COMPOUND 9-ADPR ADDUCT | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Rangel, V, Zebisch, M, Doyle, K.J, Burli, R.W. | Deposit date: | 2023-05-31 | Release date: | 2023-07-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.653 Å) | Cite: | A Covalent Binding Mode of a Pyrazole-Based CD38 Inhibitor Helv.Chim.Acta, 106, 2023
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7SLS
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![BU of 7sls by Molmil](/molmil-images/mine/7sls) | HIV Reverse Transcriptase with compound Pyr02 | Descriptor: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | Authors: | Klein, D.J, Zebisch, M, Gu, M. | Deposit date: | 2021-10-24 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.078 Å) | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med, 15, 2023
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7SLR
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![BU of 7slr by Molmil](/molmil-images/mine/7slr) | HIV Reverse Transcriptase with compound Pyr01 | Descriptor: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | Authors: | Klein, D.J, Zebisch, M, Gu, M. | Deposit date: | 2021-10-24 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.179 Å) | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med, 15, 2023
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6F2V
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![BU of 6f2v by Molmil](/molmil-images/mine/6f2v) | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with AMP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2017-11-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3). Sci Rep, 8, 2018
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6F30
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![BU of 6f30 by Molmil](/molmil-images/mine/6f30) | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with UDPGlcNAc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2017-11-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3). Sci Rep, 8, 2018
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6F2T
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![BU of 6f2t by Molmil](/molmil-images/mine/6f2t) | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2017-11-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3). Sci Rep, 8, 2018
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6F33
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![BU of 6f33 by Molmil](/molmil-images/mine/6f33) | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with AMPNPP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2017-11-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3). Sci Rep, 8, 2018
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6F2Y
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![BU of 6f2y by Molmil](/molmil-images/mine/6f2y) | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with Ap4A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BIS(ADENOSINE)-5'-TETRAPHOSPHATE, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2017-11-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3). Sci Rep, 8, 2018
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6G4G
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![BU of 6g4g by Molmil](/molmil-images/mine/6g4g) | Full length ectodomain of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) including the SMB domains but with a partially disordered active site structure | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2018-03-27 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystallization of ectonucleotide phosphodiesterase/pyrophosphatase-3 and orientation of the SMB domains in the full-length ectodomain. Acta Crystallogr F Struct Biol Commun, 74, 2018
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5BQC
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![BU of 5bqc by Molmil](/molmil-images/mine/5bqc) | Crystal structure of Norrin in complex with the cysteine-rich domain of Frizzled 4 and sucrose octasulfate | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-4, ... | Authors: | Chang, T.-H, Hsieh, F.-L, Zebisch, M, Harlos, K, Jones, E.Y. | Deposit date: | 2015-05-28 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan. Elife, 4, 2015
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4H1Y
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![BU of 4h1y by Molmil](/molmil-images/mine/4h1y) | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with PSB11552 | Descriptor: | 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name), 5'-nucleotidase, CALCIUM ION, ... | Authors: | Pippel, J, Zebisch, M, Knapp, K, Straeter, N. | Deposit date: | 2012-09-11 | Release date: | 2012-11-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling. Structure, 20, 2012
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4H2I
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![BU of 4h2i by Molmil](/molmil-images/mine/4h2i) | Human ecto-5'-nucleotidase (CD73): crystal form III (closed) in complex with AMPCP | Descriptor: | 5'-nucleotidase, CALCIUM ION, CHLORIDE ION, ... | Authors: | Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J. | Deposit date: | 2012-09-12 | Release date: | 2012-11-28 | Last modified: | 2018-06-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling. Structure, 20, 2012
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4H2F
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![BU of 4h2f by Molmil](/molmil-images/mine/4h2f) | Human ecto-5'-nucleotidase (CD73): crystal form I (open) in complex with adenosine | Descriptor: | 5'-nucleotidase, ADENOSINE, CALCIUM ION, ... | Authors: | Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J. | Deposit date: | 2012-09-12 | Release date: | 2012-11-28 | Last modified: | 2014-10-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling. Structure, 20, 2012
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4H2G
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![BU of 4h2g by Molmil](/molmil-images/mine/4h2g) | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with adenosine | Descriptor: | 5'-nucleotidase, ADENOSINE, CALCIUM ION, ... | Authors: | Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J. | Deposit date: | 2012-09-12 | Release date: | 2012-11-28 | Last modified: | 2012-12-26 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling. Structure, 20, 2012
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4A5B
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![BU of 4a5b by Molmil](/molmil-images/mine/4a5b) | |
4A5A
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![BU of 4a5a by Molmil](/molmil-images/mine/4a5a) | |
4A57
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![BU of 4a57 by Molmil](/molmil-images/mine/4a57) | |
4A59
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![BU of 4a59 by Molmil](/molmil-images/mine/4a59) | |
7T4V
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![BU of 7t4v by Molmil](/molmil-images/mine/7t4v) | Crystal Structure of cGMP-dependent Protein Kinase | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid, CHLORIDE ION, cGMP-dependent protein kinase 1 | Authors: | Zebisch, M, Silvestre, L, Fischmann, T.O. | Deposit date: | 2021-12-10 | Release date: | 2023-06-14 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Selective small molecule activation of PKG1alpha: structure and function Commun Biol, 2023
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7T4W
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![BU of 7t4w by Molmil](/molmil-images/mine/7t4w) | Crystal Structure of cGMP-dependent Protein Kinase | Descriptor: | (2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol, CHLORIDE ION, cGMP-dependent protein kinase 1 | Authors: | Zebisch, M, Silvestre, L, Fischmann, T.O. | Deposit date: | 2021-12-10 | Release date: | 2023-06-14 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Selective small molecule activation of PKG1alpha: structure and function Commun Biol, 2023
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7T4T
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![BU of 7t4t by Molmil](/molmil-images/mine/7t4t) | Crystal Structure of cGMP-dependent Protein Kinase | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | Zebisch, M, Silvestre, L, Fischmann, T.O. | Deposit date: | 2021-12-10 | Release date: | 2023-06-14 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Selective small molecule activation of PKG1alpha: structure and function Commun Biol, 2023
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7T4U
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![BU of 7t4u by Molmil](/molmil-images/mine/7t4u) | Crystal Structure of cGMP-dependent Protein Kinase | Descriptor: | 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid, cGMP-dependent protein kinase 1 | Authors: | Zebisch, M, Silvestre, L, Fischmann, T.O. | Deposit date: | 2021-12-10 | Release date: | 2023-06-14 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Selective small molecule activation of PKG1alpha: structure and function Commun Biol, 2023
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6XDS
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![BU of 6xds by Molmil](/molmil-images/mine/6xds) | |
7SSB
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![BU of 7ssb by Molmil](/molmil-images/mine/7ssb) | Co-structure of PKG1 regulatory domain with compound 33 | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | Authors: | Fischmann, T.O. | Deposit date: | 2021-11-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha. J.Med.Chem., 65, 2022
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5BQE
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![BU of 5bqe by Molmil](/molmil-images/mine/5bqe) | Crystal structure of Norrin in complex with the cysteine-rich domain of Frizzled 4 -Methylated form | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Chang, T.-H, Hsieh, F.-L, Harlos, K, Jones, E.Y. | Deposit date: | 2015-05-28 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan. Elife, 4, 2015
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