4KYA
 
 | | Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Sharma, H, Anderson, K.S. | | Deposit date: | 2013-05-28 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.263 Å) | | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
ACS Med Chem Lett, 4, 2013
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6QSW
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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2VM0
 | | Crystal structure of radiation-induced myoglobin compound II generated after annealing of peroxymyoglobin | | Descriptor: | GLYCEROL, HYDROGEN PEROXIDE, HYDROXIDE ION, ... | | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | | Deposit date: | 2008-01-20 | | Release date: | 2008-01-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Crystal Structure of Peroxymyoglobin Generated Through Cryoradiolytic Reduction of Myoglobin Compound III During Data Collection.
Biochem.J., 412, 2008
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4MFB
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group.
J.Am.Chem.Soc., 135, 2013
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2VLY
 | | Crystal structure of myoglobin compound III (radiation-induced) | | Descriptor: | GLYCEROL, HYDROGEN PEROXIDE, MYOGLOBIN, ... | | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | | Deposit date: | 2008-01-20 | | Release date: | 2008-01-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Crystal Structure of Peroxymyoglobin Generated Through Cryoradiolytic Reduction of Myoglobin Compound III During Data Collection.
Biochem.J., 412, 2008
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4KY8
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, methotrexate, FdUMP and 4-((2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)thio)-2-chlorophenyl)-L-glutamic acid | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional thymidylate synthase-dihydrofolate reductase, METHOTREXATE, ... | | Authors: | Kumar, V.P, Anderson, K.S. | | Deposit date: | 2013-05-28 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.084 Å) | | Cite: | Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4M8D
 | | Crystal structure of an isatin hydrolase bound to product analogue thioisatinate | | Descriptor: | CALCIUM ION, MANGANESE (II) ION, Putative uncharacterized protein, ... | | Authors: | Bjerregaard-Andersen, K, Sommer, T, Jensen, J.K, Jochimsen, B, Etzerodt, M, Morth, J.P. | | Deposit date: | 2013-08-13 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A proton wire and water channel revealed in the crystal structure of isatin hydrolase.
J.Biol.Chem., 289, 2014
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4LSN
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Gray, W.T, Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-07-22 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
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5C51
 | | Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma | | Descriptor: | DNA, DNA (5'-D(*(AD)P*AP*AP*AP*CP*GP*AP*GP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*GP*TP*AP*C)-3'), DNA polymerase subunit gamma-1, ... | | Authors: | Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Whitney, Y.Y. | | Deposit date: | 2015-06-19 | | Release date: | 2016-05-11 | | Last modified: | 2016-05-18 | | Method: | X-RAY DIFFRACTION (3.426 Å) | | Cite: | Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5C52
 | | Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma | | Descriptor: | DNA (26-MER), DNA (5'-D(*AP*AP*AP*AP*CP*GP*AP*GP*GP*GP*CP*CP*AP*GP*TP*GP*CP*CP*GP*TP*AP*C)-3'), DNA polymerase subunit gamma-1, ... | | Authors: | Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Yin, Y.W. | | Deposit date: | 2015-06-19 | | Release date: | 2016-05-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.637 Å) | | Cite: | Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4RW4
 | | Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.674 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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4RW8
 | | Crystal Structure of HIV-1 Reverse Transcriptase in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor' | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.878 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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4RW6
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.631 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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4RW9
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.986 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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6WPJ
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T | | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2020-04-27 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Molecules, 25, 2020
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6P2G
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and D-ddCTP | | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, DNA Primer 20-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-21 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine.
Protein Sci., 28, 2019
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4Q0E
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, ... | | Authors: | Kumar, V.P, Anderson, K.S. | | Deposit date: | 2014-04-01 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Bioorg.Med.Chem.Lett., 24, 2014
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1H0N
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4Q0D
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | | Authors: | Kumar, V.P, Anderson, K.S. | | Deposit date: | 2014-04-01 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.449 Å) | | Cite: | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Bioorg.Med.Chem.Lett., 24, 2014
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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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1H0O
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4H4M
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Reverse transcriptase/ribonuclease H, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2012-09-17 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
J.Am.Chem.Soc., 134, 2012
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4H4O
 | | Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, Exoribonuclease H, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2012-09-17 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
J.Am.Chem.Soc., 134, 2012
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4BMO
 | | Crystal Structure of Bacillus cereus Ribonucleotide Reductase di- iron NrdF in Complex with NrdI (1.8 A resolution) | | Descriptor: | CHLORIDE ION, FE (II) ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Hammerstad, M, Hersleth, H.-P, Rohr, A.K, Andersson, K.K. | | Deposit date: | 2013-05-10 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal Structure of Bacillus Cereus Class Ib Ribonucleotide Reductase Di-Iron Nrdf in Complex with Nrdi.
Acs Chem.Biol., 9, 2014
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4J0N
 | | Crystal structure of a manganese dependent isatin hydrolase | | Descriptor: | CALCIUM ION, Isatin hydrolase B, MANGANESE (II) ION, ... | | Authors: | Bjerregaard-Andersen, K, Sommer, T, Jensen, J.K, Jochimsen, B, Etzerodt, M, Morth, J.P. | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A proton wire and water channel revealed in the crystal structure of isatin hydrolase.
J.Biol.Chem., 289, 2014
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