5C25
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor | Descriptor: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Chan, A.H, Frey, K.M, Anderson, K.S. | Deposit date: | 2015-06-15 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.841 Å) | Cite: | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 25, 2015
|
|
5C24
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor | Descriptor: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2015-06-15 | Release date: | 2015-07-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 25, 2015
|
|
5C42
| Crystal Structure of HIV-1 Reverse Transcriptase (K101P) Variant 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, Gray, W.T, Anderson, K.S. | Deposit date: | 2015-06-17 | Release date: | 2015-11-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance. Acs Med.Chem.Lett., 6, 2015
|
|
2IXQ
| The solution structure of the invasive tip complex from Afa-Dr fibrils | Descriptor: | Afimbrial adhesin AFA-III, Protein AfaD | Authors: | Cota, E, Jones, C, Simpson, P, Altroff, H, Anderson, K.L, du Merle, L, Guignot, J, Servin, A, Le Bouguenec, C, Mardon, H, Matthews, S. | Deposit date: | 2006-07-10 | Release date: | 2006-09-20 | Last modified: | 2018-12-05 | Method: | SOLUTION NMR | Cite: | The solution structure of the invasive tip complex from Afa/Dr fibrils. Mol. Microbiol., 62, 2006
|
|
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
|
|
5C53
| Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma | Descriptor: | 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE, 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'), ... | 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: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.567 Å) | Cite: | Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
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
|
|
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
|
|
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
|
|
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
|
|
4ECK
| Crystal Structure of the Toxoplasma gondii TS-DHFR | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2012-03-26 | Release date: | 2013-10-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.516 Å) | Cite: | First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase-Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling. Biochemistry, 52, 2013
|
|
4KKO
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | Descriptor: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-05-06 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
|
|
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
|
|
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
|
|
4KY4
| Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ... | 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 (2.79 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
|
|
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
|
|
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
|
|
4LSL
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-{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: | 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 (2.69 Å) | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
|
|
3DG8
| Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ... | Authors: | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | Deposit date: | 2008-06-13 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chem.Biol., 4, 2009
|
|
3DL6
| Crystal Structure of the A287F/S290G Active Site Mutant of TS-DHFR from Cryptosporidium hominis | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ... | Authors: | Martucci, W.E, Vargo, M.A, Anderson, K.S. | Deposit date: | 2008-06-26 | Release date: | 2008-08-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase. Biochemistry, 47, 2008
|
|
3DGA
| Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ... | Authors: | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | Deposit date: | 2008-06-13 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chem.Biol., 4, 2009
|
|
3DL5
| Crystal Structure of the A287F Active Site Mutant of TS-DHFR from Cryptosporidium hominis | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ... | Authors: | Vargo, M.A, Martucci, W.E, Anderson, K.S. | Deposit date: | 2008-06-26 | Release date: | 2008-08-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase. Biochemistry, 47, 2008
|
|
1C8V
| CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-BUTYLPHOSPHONIC ACID | Descriptor: | 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-07-30 | Release date: | 2000-01-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
|
|
1CX9
| CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID | Descriptor: | 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-08-29 | Release date: | 1999-12-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
|
|
1C29
| CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID | Descriptor: | 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-07-23 | Release date: | 2000-01-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
|
|