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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
6KJZ
| Crystal structure of PDE4D catalytic domain complexed with compound 1 | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2019-07-23 | Release date: | 2020-03-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.200001 Å) | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia. J.Med.Chem., 63, 2020
|
|
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: | 2024-05-08 | 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
|
|
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
|
|
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
|
|
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
|
|
6KK0
| Crystal structure of PDE4D catalytic domain complexed with compound 4e | Descriptor: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2019-07-23 | Release date: | 2020-03-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.20008755 Å) | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia. J.Med.Chem., 63, 2020
|
|
6KO0
| The crystal structue of PDE10A complexed with 1i | Descriptor: | 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 (2.600029 Å) | Cite: | Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors. Acs Chem Neurosci, 11, 2020
|
|
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
|
|
6KVH
| The mutant crystal structure of endo-polygalacturonase (T284A) from Talaromyces leycettanus JCM 12802 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose, endo-polygalacturonase | Authors: | Tu, T, Wang, Z, Luo, H, Yao, B. | Deposit date: | 2019-09-04 | Release date: | 2020-09-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Insights into the Mechanisms Underlying the Kinetic Stability of GH28 Endo-Polygalacturonase. J.Agric.Food Chem., 69, 2021
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|