4G16
 
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3UHM
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3UWK
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-02 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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3UWO
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-02 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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3UPJ
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3D14
 | | Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea | | Descriptor: | 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6 | | Authors: | Elling, R.A, Baskaran, S, Allen, D.A, Oslob, J.D, Romanowski, M.J. | | Deposit date: | 2008-05-04 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
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3CEN
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6KP7
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6KP2
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6L1Z
 | | Crystal structure of CK2a1 with hematein | | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein Kinase 2 subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-10-02 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.90820944 Å) | | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6KOT
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6KR5
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6L21
 | | Crystal structure of CK2a1 H160A with hematein | | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein kinase II subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-10-02 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05451775 Å) | | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6LEV
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D. | | Deposit date: | 2019-11-27 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.644 Å) | | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6KPR
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4OI7
 | | RAGE recognizes nucleic acids and promotes inflammatory responses to DNA | | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*CP*AP*CP*GP*TP*TP*CP*GP*TP*AP*GP*CP*AP*TP*CP*GP*TP*TP*GP*CP*AP*G)-3', 5'-D(*CP*TP*GP*CP*AP*AP*CP*GP*AP*TP*GP*CP*TP*AP*CP*GP*AP*AP*CP*GP*TP*G)-3', ... | | Authors: | Jin, T, Jiang, J, Xiao, T. | | Deposit date: | 2014-01-19 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.104 Å) | | Cite: | RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
J.Exp.Med., 210, 2013
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4O97
 | | Crystal structure of matriptase in complex with inhibitor | | Descriptor: | N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide, Peptide CGLR, Suppressor of tumorigenicity 14 protein | | Authors: | Rao, K.N, Chandra, B.R, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S, Subramanya, H.S. | | Deposit date: | 2014-01-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided discovery of 1,3,5 tri-substituted benzenes as potent and selective matriptase inhibitors exhibiting in vivo antitumor efficacy.
Bioorg.Med.Chem., 22, 2014
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4O9V
 | | Crystal structure of matriptase in complex with inhibitor | | Descriptor: | N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide, Peptide CGLR, Suppressor of tumorigenicity 14 protein | | Authors: | Rao, K.N, Chandra, B.R, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S, Subramanya, H.S. | | Deposit date: | 2014-01-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided discovery of 1,3,5 tri-substituted benzenes as potent and selective matriptase inhibitors exhibiting in vivo antitumor efficacy.
Bioorg.Med.Chem., 22, 2014
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4OI8
 | | RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA. | | Descriptor: | 5'-D(*CP*CP*AP*TP*GP*AP*CP*TP*GP*TP*AP*GP*GP*AP*AP*AP*CP*TP*CP*TP*AP*GP*A)-3', 5'-D(*CP*TP*CP*TP*AP*GP*AP*GP*TP*TP*TP*CP*CP*TP*AP*CP*AP*GP*TP*CP*AP*TP*G)-3', Advanced glycosylation end product-specific receptor | | Authors: | Jin, T, Jiang, J, Xiao, T. | | Deposit date: | 2014-01-19 | | Release date: | 2014-04-30 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
J.Exp.Med., 210, 2013
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6WEP
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis with Apo-TS site | | Descriptor: | Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Czyzyk, D.J, Ruiz, V.G, Kumar, V.P, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-04-02 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitor
Bioorg.Med.Chem.Lett., 30, 2020
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6WYT
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6WIJ
 | | The crystal structure of the 2009/H1N1/California PA endonuclease mutant I38T in complex with SJ000986448 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-04-10 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6WJ4
 | | The crystal structure of the 2009/H1N1/California PA endonuclease wild type in complex with SJ000986448 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-04-11 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6XFV
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST | | Descriptor: | 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma | | Authors: | Sack, J.S. | | Deposit date: | 2020-06-16 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
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8ENJ
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