2F17
 
 | | Mouse Thiamin Pyrophosphokinase in a Ternary Complex with Pyrithiamin Pyrophosphate and AMP at 2.5 angstrom | | Descriptor: | 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Liu, J.Y, Timm, D.E, Hurley, T.D. | | Deposit date: | 2005-11-14 | | Release date: | 2005-11-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Pyrithiamine as a substrate for thiamine pyrophosphokinase
J.Biol.Chem., 281, 2006
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1KN1
 | | Crystal structure of allophycocyanin | | Descriptor: | Allophycocyanin, PHYCOCYANOBILIN | | Authors: | Liang, D.C, Liu, J.Y, Jiang, T, Zhang, J.P, Chang, W.R. | | Deposit date: | 2001-12-18 | | Release date: | 2002-12-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Allophycocyanin from red algae Porphyra yezoensis at 2.2 A resolution
J.BIOL.CHEM., 274, 1999
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8W4Q
 | | Crystal structure of PDE4D complexed with CX-4945 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4R
 | | Crystal structure of PDE4D complexed with CVT-313 | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4T
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4S
 | | Crystal structure of PDE5A in complex with CVT-313 | | Descriptor: | 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4C
 | | Crystal structure of PDE4D complexed with ethaverine hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4H
 | | Crystal structure of PDE4D complexed with benzbromarone | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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7YSX
 | | Crystal structure of PDE4D complexed with licoisoflavone A | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-13 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7YQF
 | | Crystal structure of PDE4D complexed with glycyrrhisoflavone | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-06 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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2V5A
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2V59
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2V58
 | | CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 | | Descriptor: | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | | Authors: | Mochalkin, I, Miller, J.R. | | Deposit date: | 2008-10-02 | | Release date: | 2009-01-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore.
Proc.Natl.Acad.Sci.USA, 106, 2009
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7JSO
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4OCZ
 | | Crystal structure of human soluble epoxide hydrolase complexed with 1-(1-isobutyrylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea | | Descriptor: | 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Lee, K.S.S, Liu, J, Wagner, K.M, Pakhomova, S, Dong, H, Morriseau, C, Fu, S.H, Yang, J, Wang, P, Ulu, A, Mate, C, Nguyen, L, Wullf, H, Eldin, M.L, Mara, A.A, Newcomer, M.E, Zeldin, D.C, Hammock, B.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy.
J.Med.Chem., 57, 2014
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4OD0
 | | Crystal structure of human soluble epoxide hydrolase complexed with 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea | | Descriptor: | 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Lee, K.S.S, Liu, J, Wagner, K.M, Pakhomova, S, Dong, H, Morisseau, C, Fu, S.H, Yang, J, Wang, P, Ulu, A, Mate, C, Nguyen, L, Wullf, H, Eldin, M.L, Mara, A.A, Newcomer, M.E, Zeldin, D.C, Hammock, B.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy.
J.Med.Chem., 57, 2014
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7V3C
 | | Crystal structure of NP exonuclease C409A-PCMB complex | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, MAGNESIUM ION, Nucleoprotein, ... | | Authors: | Hsiao, Y.Y, Huang, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites.
Jacs Au, 1, 2021
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7V39
 | | Crystal structure of NP exonuclease-PCMB complex | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, Nucleoprotein, ZINC ION | | Authors: | Hsiao, Y.Y, Huang, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites.
Jacs Au, 1, 2021
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7V3A
 | | Crystal structure of apo-NP exonuclease C409A | | Descriptor: | MAGNESIUM ION, Nucleoprotein, ZINC ION | | Authors: | Hsiao, Y.Y, Huang, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites.
Jacs Au, 1, 2021
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7V37
 | | Crystal structure of apo-NP exonuclease | | Descriptor: | Nucleoprotein, ZINC ION | | Authors: | Hsiao, Y.Y, Huang, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.403 Å) | | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites.
Jacs Au, 1, 2021
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7V3B
 | | Crystal structure of NP exonuclease C409A-PCMPS complex | | Descriptor: | MAGNESIUM ION, Nucleoprotein, PARA-MERCURY-BENZENESULFONIC ACID, ... | | Authors: | Hsiao, Y.Y, Huang, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites.
Jacs Au, 1, 2021
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7V38
 | | Crystal structure of NP exonuclease-PCMPS complex | | Descriptor: | Nucleoprotein, PARA-MERCURY-BENZENESULFONIC ACID, ZINC ION | | Authors: | Hsiao, Y.Y, Huang, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.403 Å) | | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites.
Jacs Au, 1, 2021
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7WL4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide | | Authors: | Zhang, C, Wang, C, Li, W, Zhang, Y, Xu, Y, Sun, L. | | Deposit date: | 2022-01-12 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design, synthesis, and anticancer evaluation of ammosamide B with pyrroloquinoline derivatives as novel BRD4 inhibitors.
Bioorg.Chem., 127, 2022
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