6VHG
 
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2020-01-09 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma.
Acs Med.Chem.Lett., 11, 2020
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5TZA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH 3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl-1-[(naphthalene-2-yl)carbonyl]piperidine | | Descriptor: | MAGNESIUM ION, ZINC ION, [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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6W0Z
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5TZC
 | | Crystal Structure of human PDE2a in complex with (5S)-1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | | Descriptor: | (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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6W0X
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5TZW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3,4-difluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | | Descriptor: | MAGNESIUM ION, ZINC ION, [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-22 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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6W0W
 | | Structure of KHK in complex with compound 3 | | Descriptor: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, Ketohexokinase, SULFATE ION | | Authors: | Jasti, J. | | Deposit date: | 2020-03-03 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose.
J.Med.Chem., 63, 2020
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5XKM
 | | Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Kondo, M, Snell, G, Lane, W. | | Deposit date: | 2017-05-08 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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8SIX
 | | Structure of Compound 13 bound to the CHK1 10-point mutant | | Descriptor: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2023-04-17 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
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8SIW
 | | Structure of Compound 5 bound to the CHK1 10-point mutant | | Descriptor: | (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2023-04-17 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.877 Å) | | Cite: | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
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8SIV
 | | Structure of Compound 2 bound to the CHK1 10-point mutant | | Descriptor: | N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2023-04-17 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
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7KID
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 72 | | Descriptor: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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7KIC
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 34 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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6AOG
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (pyrimethamine) | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, ... | | Authors: | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | Deposit date: | 2017-08-16 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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7KIB
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Palte, R.L, Hayes, R.P. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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4Q3R
 | | Crystal structure of Schistosoma mansoni arginase in complex with inhibitor ABHDP | | Descriptor: | (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid, Arginase, CESIUM ION, ... | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.169 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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4Q40
 | | Crystal structure of Schistosoma mansoni arginase in complex with L-valine | | Descriptor: | Arginase, GLYCEROL, IMIDAZOLE, ... | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.831 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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5F2F
 | | Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain | | Descriptor: | 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH | | Authors: | Kalas, V, Hultgren, S.J. | | Deposit date: | 2015-12-01 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.665 Å) | | Cite: | Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Chemmedchem, 11, 2016
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7T1E
 | | Structure of monomeric and dimeric human CCL20 | | Descriptor: | C-C motif chemokine 20, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Peterson, F.C, Riutta, S.J, Volkman, B.F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.459 Å) | | Cite: | The Chemokine, CCL20, and Its Receptor, CCR6, in the Pathogenesis and Treatment of Psoriasis and Psoriatic Arthritis
J Psoriasis Psoriatic Arthritis, 8, 2023
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4Q3P
 | | Crystal structure of Schistosoma mansoni arginase | | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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4Q3V
 | | Crystal structure of Schistosoma mansoni arginase in complex with inhibitor BEC | | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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6AOI
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine (TRC-2528) | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine, ... | | Authors: | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | Deposit date: | 2017-08-16 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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4Q41
 | | Crystal structure of Schistosoma mansoni arginase in complex with L-lysine | | Descriptor: | Arginase, GLYCEROL, LYSINE, ... | | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | | Deposit date: | 2014-04-12 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Biochemistry, 53, 2014
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5EW3
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6AOH
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-(3-(2-methoxypyrimidin-5-yl)phenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-2533) | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine, ... | | Authors: | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | Deposit date: | 2017-08-16 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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