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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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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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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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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4CSB
 | | Structure of the Virulence-Associated Protein VapD from the intracellular pathogen Rhodococcus equi. | | Descriptor: | VIRULENCE ASSOCIATED PROTEIN VAPD, octyl beta-D-glucopyranoside | | Authors: | Whittingham, J.L, Blagova, E.V, Finn, C.E, Luo, H, Miranda-CasoLuengo, R, Turkenburg, J.P, Leech, A.P, Walton, P.H, Meijers, W.G, Wilkinson, A.J. | | Deposit date: | 2014-03-06 | | Release date: | 2014-04-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the Virulence-Associated Protein Vapd from the Intracellular Pathogen Rhodococcus Equi.
Acta Crystallogr.,Sect.D, 70, 2014
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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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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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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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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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7F2M
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18d | | Descriptor: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.20004153 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | Descriptor: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10001969 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | Descriptor: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10111427 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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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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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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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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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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3RX4
 | | Crystal Structure of Human Aldose Reductase complexed with Sulindac Sulfide | | Descriptor: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | | Deposit date: | 2011-05-10 | | Release date: | 2011-11-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase.
Febs Lett., 586, 2012
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3RX2
 | | Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfone | | Descriptor: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | | Deposit date: | 2011-05-10 | | Release date: | 2011-11-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase
Febs Lett., 586, 2012
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3RX3
 | | Crystal Structure of Human Aldose Reductase Complexed with Sulindac | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | | Deposit date: | 2011-05-10 | | Release date: | 2011-11-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase.
Febs Lett., 586, 2012
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3S3G
 | | Crystal Structure of Human Aldose Reductase Complexed with Tolmetin | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Tolmetin | | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | | Deposit date: | 2011-05-18 | | Release date: | 2012-04-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase.
Febs Lett., 586, 2012
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7CWF
 | | Crystal structure of PDE8A catalytic domain in complex with 2c | | Descriptor: | 9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | | Deposit date: | 2020-08-28 | | Release date: | 2021-09-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors.
J.Med.Chem., 63, 2020
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