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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7BPI
 | | The crystal structue of PDE10A complexed with 14 | | Descriptor: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | | Deposit date: | 2020-03-22 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4000864 Å) | | Cite: | Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension.
Acta Pharm Sin B, 10, 2020
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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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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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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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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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7W4Y
 | | Crystal structure of PDE4D catalytic domain complexed with 33a | | Descriptor: | (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2021-11-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10002947 Å) | | Cite: | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
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7W4X
 | | Crystal structure of PDE4D catalytic domain complexed with 17 | | Descriptor: | (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2021-11-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.20007324 Å) | | Cite: | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
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3ICC
 | | Crystal structure of a putative 3-oxoacyl-(acyl carrier protein) reductase from Bacillus anthracis at 1.87 A resolution | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Hou, J, Chruszcz, M, Zheng, H, Cymborowski, M, Luo, H.-B, Skarina, T, Gordon, S, Savchenko, A, Edwards, A.M, Anderson, W, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-07-17 | | Release date: | 2009-07-28 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structure of a short-chain dehydrogenase/reductase from Bacillus anthracis.
Acta Crystallogr.,Sect.F, 68, 2012
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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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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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3N3Z
 | | Crystal structure of PDE9A (E406A) mutant in complex with IBMX | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, CHLORIDE ION, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ... | | Authors: | Hou, J, Luo, H.-B, Chen, Y, Xu, J, Zhao, R, Zou, L. | | Deposit date: | 2010-05-21 | | Release date: | 2011-04-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of PDE9A (E406A) mutation in complex with IBMX
To be Published
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7XBB
 | | Crystal structure of PDE4D catalytic domain complexed with compound 23a | | Descriptor: | (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2022-03-21 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.100009 Å) | | Cite: | Structure-based optimization of Toddacoumalone as highly potent and selective PDE4 inhibitors with anti-inflammatory effects.
Biochem Pharmacol, 202, 2022
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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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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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5XZU
 | | Crystal structure of GH10 xylanase from Bispora. sp MEY-1 with xylobiose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-xylanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | You, S, Chen, C.C, Tu, T, Guo, R.T, Luo, H.Y, Yao, B. | | Deposit date: | 2017-07-14 | | Release date: | 2018-05-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insight into the functional roles of Glu175 in the hyperthermostable xylanase XYL10C-Delta N through structural analysis and site-saturation mutagenesis.
Biotechnol Biofuels, 11, 2018
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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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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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3I4P
 | | Crystal structure of AsnC family transcriptional regulator from Agrobacterium tumefaciens | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Cymborowski, M, Chruszcz, M, Luo, H, Xu, X, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-07-02 | | Release date: | 2009-07-28 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of AsnC family transcriptional regulator from Agrobacterium tumefaciens
To be Published
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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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7VTV
 | | Crystal structure of PDE8A catalytic domain in complex with 15 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
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7VTX
 | | Crystal structure of PDE8A catalytic domain in complex with 22 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.50010943 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
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7VSL
 | | Crystal structure of PDE8A catalytic domain in complex with 10 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-26 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.500069 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
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7VTW
 | | Crystal structure of PDE8A catalytic domain in complex with 17 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.79971337 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
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