3UWK
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![BU of 3uwk by Molmil](/molmil-images/mine/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
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![BU of 3uwo by Molmil](/molmil-images/mine/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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5KT2
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![BU of 5kt2 by Molmil](/molmil-images/mine/5kt2) | Teranry complex of human DNA polymerase iota(26-445) inserting dCMPNPP opposite template G in the presence of Mg2+ | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | Deposit date: | 2016-07-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.488 Å) | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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5KT7
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![BU of 5kt7 by Molmil](/molmil-images/mine/5kt7) | Teranry complex of human DNA polymerase iota(1-445) inserting dCMPNPP opposite template G in the presence of Mn2+ | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA (5'-D(P*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), ... | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | Deposit date: | 2016-07-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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5KT3
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![BU of 5kt3 by Molmil](/molmil-images/mine/5kt3) | Teranry complex of human DNA polymerase iota(26-445) inserting dCMPNPP opposite template G in the presence of Mn2+ | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | Deposit date: | 2016-07-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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5KT6
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![BU of 5kt6 by Molmil](/molmil-images/mine/5kt6) | Teranry complex of human DNA polymerase iota(1-445) inserting dCMPNPP opposite template G in the presence of Mg2+ | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA (5'-D(P*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), ... | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | Deposit date: | 2016-07-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.54 Å) | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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5KT4
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![BU of 5kt4 by Molmil](/molmil-images/mine/5kt4) | Teranry complex of human DNA polymerase iota R96G inserting dCMPNPP opposite template G in the presence of Mg2+ | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | Deposit date: | 2016-07-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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5KT5
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![BU of 5kt5 by Molmil](/molmil-images/mine/5kt5) | Teranry complex of human DNA polymerase iota R96G inserting dCMPNPP opposite template G in the presence of Mn2+ | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | Deposit date: | 2016-07-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.798 Å) | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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3UXM
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![BU of 3uxm by Molmil](/molmil-images/mine/3uxm) | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | Descriptor: | 5'-deoxy-5'-fluorothymidine, 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: | 2011-12-05 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 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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4BMM
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![BU of 4bmm by Molmil](/molmil-images/mine/4bmm) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide | Descriptor: | 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Choi, J.Y, Calvet, C.M, Gunatilleke, S.S, Roush, W.R, McKerrow, J.H, Podust, L.M. | Deposit date: | 2013-05-09 | Release date: | 2014-06-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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4BY0
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![BU of 4by0 by Molmil](/molmil-images/mine/4by0) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | Deposit date: | 2013-07-16 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi Acs Med.Chem.Lett., 5, 2014
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4UVR
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![BU of 4uvr by Molmil](/molmil-images/mine/4uvr) | Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51 | Descriptor: | Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ... | Authors: | Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2014-08-08 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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4UQH
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![BU of 4uqh by Molmil](/molmil-images/mine/4uqh) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ... | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2014-06-23 | Release date: | 2014-08-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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3DKU
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![BU of 3dku by Molmil](/molmil-images/mine/3dku) | Crystal structure of Nudix hydrolase Orf153, ymfB, from Escherichia coli K-1 | Descriptor: | Putative phosphohydrolase | Authors: | Hong, M.K, Kim, J.K, Jung, J.H, Jung, J.W, Choi, J.Y, Kang, L.W. | Deposit date: | 2008-06-26 | Release date: | 2009-06-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Crystal structure of Nudix hydrolase Orf153, ymfB, from Escherichia coli K-1. To be Published
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5B61
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![BU of 5b61 by Molmil](/molmil-images/mine/5b61) | Extra-superfolder GFP | Descriptor: | Green fluorescent protein | Authors: | Park, H.H, Jang, T.-H, Choi, J.Y. | Deposit date: | 2016-05-24 | Release date: | 2017-06-14 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.115 Å) | Cite: | The mechanism of folding robustness revealed by the crystal structure of extra-superfolder GFP. FEBS Lett., 591, 2017
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5GLG
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![BU of 5glg by Molmil](/molmil-images/mine/5glg) | |
4C27
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![BU of 4c27 by Molmil](/molmil-images/mine/4c27) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide, ... | Authors: | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-16 | Release date: | 2014-09-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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4C28
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![BU of 4c28 by Molmil](/molmil-images/mine/4c28) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-16 | Release date: | 2014-09-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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4C0C
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![BU of 4c0c by Molmil](/molmil-images/mine/4c0c) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-01 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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4COH
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![BU of 4coh by Molmil](/molmil-images/mine/4coh) | Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor | Descriptor: | 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M. | Deposit date: | 2014-01-28 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives Chembiochem, 15, 2014
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