6ACB
| Crystal structure of PDE5 in complex with inhibitor LW1805 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-07-26 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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5WQA
| Crystal structure of PDE4D catalytic domain complexed with Selaginpulvilins K | Descriptor: | 1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y, Zhang, T, Zheng, X, Yin, S, Luo, H.B. | Deposit date: | 2016-11-24 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The discovery, complex crystal structure, and recognition mechanism of a novel natural PDE4 inhibitor from Selaginella pulvinata Biochem. Pharmacol., 130, 2017
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5ZNL
| Crystal structure of PDE10A catalytic domain complexed with LHB-6 | Descriptor: | MAGNESIUM ION, N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine, ZINC ION, ... | Authors: | Li, Z, Huang, Y, Zhan, C.G, Luo, H.B. | Deposit date: | 2018-04-09 | Release date: | 2019-02-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10. J. Med. Chem., 62, 2019
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6A3N
| Crystal structure of the PDE9 catalytic domain in complex with inhibitor 2 | Descriptor: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Wu, Y.N, Zhou, Q, Chen, Y.P, Luo, H.B. | Deposit date: | 2018-06-15 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia. J. Med. Chem., 62, 2019
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5ZZ2
| Crystal structure of PDE5 in complex with inhibitor LW1634 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-05-29 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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6LZZ
| Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a | Descriptor: | 1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Huang, Y.Y, Wu, Y, Luo, H.B. | Deposit date: | 2020-02-19 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.40003753 Å) | Cite: | Identification of phosphodiesterase-9 as a novel target for pulmonary arterial hypertension by using highly selective and orally bioavailable inhibitors To Be Published
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6IJI
| Crystal structure of PDE10 in complex with inhibitor 2b | Descriptor: | 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | Deposit date: | 2018-10-10 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Validation of Phosphodiesterase-10 as a Novel Target for Pulmonary Arterial Hypertension via Highly Selective and Subnanomolar Inhibitors. J. Med. Chem., 62, 2019
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6IJH
| Crystal structure of PDE10 in complex with inhibitor AF-399/14387019 | Descriptor: | 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | Deposit date: | 2018-10-10 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Validation of Phosphodiesterase-10 as a Novel Target for Pulmonary Arterial Hypertension via Highly Selective and Subnanomolar Inhibitors. J. Med. Chem., 62, 2019
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7F0I
| phosphodiesterase-9A in complex with inhibitor 4b | Descriptor: | 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Wu, Y, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-06-04 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.70000887 Å) | Cite: | Discovery of Potent Phosphodiesterase-9 Inhibitors for the Treatment of Hepatic Fibrosis J.Med.Chem., 64, 2021
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7FAR
| Crystal structure of PDE5A in complex with inhibitor L12 | Descriptor: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-07-07 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.40006471 Å) | Cite: | Free energy perturbation (FEP)-guided scaffold hopping. Acta Pharm Sin B, 12, 2022
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7FAQ
| Crystal structure of PDE5A in complex with inhibitor L1 | Descriptor: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-07-07 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.200136 Å) | Cite: | Free energy perturbation (FEP)-guided scaffold hopping. Acta Pharm Sin B, 12, 2022
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3V4E
| Crystal Structure of the galactoside O-acetyltransferase in complex with CoA | Descriptor: | COENZYME A, DI(HYDROXYETHYL)ETHER, Galactoside O-acetyltransferase, ... | Authors: | Knapik, A.A, Shumilin, I.A, Luo, H.-B, Chruszcz, M, Zimmerman, M.D, Cymborowski, M, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2011-12-14 | Release date: | 2012-01-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Biophysical analysis of the putative acetyltransferase SACOL2570 from methicillin-resistant Staphylococcus aureus. J.Struct.Funct.Genom., 14, 2013
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3EEF
| Crystal structure of N-carbamoylsarcosine amidase from thermoplasma acidophilum | Descriptor: | N-carbamoylsarcosine amidase related protein, ZINC ION | Authors: | Luo, H.-B, Zheng, H, Chruszcz, M, Zimmerman, M.D, Skarina, T, Egorova, O, Savchenko, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2008-09-04 | Release date: | 2008-09-16 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure and molecular modeling study of N-carbamoylsarcosine amidase Ta0454 from Thermoplasma acidophilum. J.Struct.Biol., 169, 2010
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3FTT
| Crystal Structure of the galactoside O-acetyltransferase from Staphylococcus aureus | Descriptor: | Putative acetyltransferase SACOL2570 | Authors: | Knapik, A.A, Shumilin, I.A, Cui, H, Xu, X, Chruszcz, M, Zimmerman, M.D, Cymborowski, M, Anderson, W.F, Savchenko, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2009-01-13 | Release date: | 2009-03-03 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Biophysical analysis of the putative acetyltransferase SACOL2570 from methicillin-resistant Staphylococcus aureus. J.Struct.Funct.Genom., 14, 2013
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4MD6
| Crystal structure of PDE5 in complex with inhibitor 5R | Descriptor: | 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Cui, W, Huang, M, Shao, Y, Luo, H. | Deposit date: | 2013-08-22 | Release date: | 2014-07-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one as a phosphodiesterase-5 inhibitor and its complex crystal structure. Biochem Pharmacol, 89, 2014
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6KO1
| The crystal structue of PDE10A complexed with 2d | Descriptor: | 6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y.-Y, Yu, Y.F, Zhang, C, Guo, L, Wu, D, Luo, H.-B. | Deposit date: | 2019-08-07 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors. Acs Chem Neurosci, 11, 2020
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7XAB
| Crystal structure of PDE4D catalytic domain complexed with compound 22d | Descriptor: | 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2022-03-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.00067449 Å) | Cite: | Discovery of novel PDE4 inhibitors targeting the M-pocket from natural mangostanin with improved safety for the treatment of Inflammatory Bowel Diseases. Eur.J.Med.Chem., 242, 2022
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7XAA
| Crystal structure of PDE4D catalytic domain complexed with compound 21d | Descriptor: | 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2022-03-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.100414 Å) | Cite: | Discovery of novel PDE4 inhibitors targeting the M-pocket from natural mangostanin with improved safety for the treatment of Inflammatory Bowel Diseases. Eur.J.Med.Chem., 242, 2022
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6VBI
| crystal structure of PDE5 in complex with a non-competitive inhibitor | Descriptor: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Ke, H, Luo, H.B. | Deposit date: | 2019-12-18 | Release date: | 2021-01-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.30000758 Å) | Cite: | Identification of a novel allosteric pocket and its regulation mechanism To Be Published
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4GH6
| Crystal structure of the PDE9A catalytic domain in complex with inhibitor 28 | Descriptor: | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide, ... | Authors: | Hou, J, Ke, H. | Deposit date: | 2012-08-07 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-Based Discovery of Highly Selective Phosphodiesterase-9A Inhibitors and Implications for Inhibitor Design. J.Med.Chem., 55, 2012
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8YLC
| The crystal structure of PDE4D with Amentoflavone | Descriptor: | 3',5'-cyclic-AMP phosphodiesterase 4D, 8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, Luo, H.-B. | Deposit date: | 2024-03-06 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.30003715 Å) | Cite: | Discovery of amentoflavone as a natural PDE4 inhibitor with anti-fibrotic effects Chin.Chem.Lett., 2024
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4Y86
| Crystal structure of PDE9 in complex with racemic inhibitor C33 | Descriptor: | 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ... | Authors: | Huang, M. | Deposit date: | 2015-02-16 | Release date: | 2015-09-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor. Mol.Pharmacol., 88, 2015
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4Y87
| Crystal structure of phosphodiesterase 9 in complex with (R)-C33 (6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one) | Descriptor: | 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Huang, M. | Deposit date: | 2015-02-16 | Release date: | 2015-09-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor. Mol.Pharmacol., 88, 2015
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4Y8C
| Crystal structure of phosphodiesterase 9 in complex with (S)-C33 | Descriptor: | 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Huang, M. | Deposit date: | 2015-02-16 | Release date: | 2015-09-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor. Mol.Pharmacol., 88, 2015
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6A7B
| AKR1C3 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
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