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PDB: 173 件
5C25
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BU of 5c25 by Molmil
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
分子名称: 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Chan, A.H, Frey, K.M, Anderson, K.S.
登録日2015-06-15
公開日2015-07-29
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.841 Å)
主引用文献Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 25, 2015
5C24
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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
分子名称: 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Frey, K.M, Anderson, K.S.
登録日2015-06-15
公開日2015-07-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 25, 2015
5C42
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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
分子名称: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 Reverse Transcriptase, p51 subunit, ...
著者Frey, K.M, Gray, W.T, Anderson, K.S.
登録日2015-06-17
公開日2015-11-11
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance.
Acs Med.Chem.Lett., 6, 2015
2IXQ
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BU of 2ixq by Molmil
The solution structure of the invasive tip complex from Afa-Dr fibrils
分子名称: Afimbrial adhesin AFA-III, Protein AfaD
著者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.
登録日2006-07-10
公開日2006-09-20
最終更新日2018-12-05
実験手法SOLUTION NMR
主引用文献The solution structure of the invasive tip complex from Afa/Dr fibrils.
Mol. Microbiol., 62, 2006
6P2G
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BU of 6p2g by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and D-ddCTP
分子名称: 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, DNA Primer 20-mer, DNA template 27-mer, ...
著者Bertoletti, N, Anderson, K.S.
登録日2019-05-21
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献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
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Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma
分子名称: 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'), ...
著者Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Yin, Y.W.
登録日2015-06-19
公開日2016-01-27
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.567 Å)
主引用文献Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
5C51
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Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma
分子名称: 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, ...
著者Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Whitney, Y.Y.
登録日2015-06-19
公開日2016-05-11
最終更新日2016-05-18
実験手法X-RAY DIFFRACTION (3.426 Å)
主引用文献Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
5C52
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Probing the Structural and Molecular Basis of Nucleotide Selectivity by Human Mitochondrial DNA Polymerase gamma
分子名称: 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, ...
著者Sohl, C.D, Szymanski, M.R, Mislak, A.C, Shumate, C.K, Amiralaei, S, Schinazi, R.F, Anderson, K.S, Yin, Y.W.
登録日2015-06-19
公開日2016-05-11
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.637 Å)
主引用文献Probing the structural and molecular basis of nucleotide selectivity by human mitochondrial DNA polymerase gamma.
Proc.Natl.Acad.Sci.USA, 112, 2015
4H4M
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BU of 4h4m by Molmil
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
分子名称: (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, ...
著者Frey, K.M, Anderson, K.S.
登録日2012-09-17
公開日2012-12-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
J.Am.Chem.Soc., 134, 2012
4H4O
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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
分子名称: (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, ...
著者Frey, K.M, Anderson, K.S.
登録日2012-09-17
公開日2012-12-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
J.Am.Chem.Soc., 134, 2012
4ECK
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BU of 4eck by Molmil
Crystal Structure of the Toxoplasma gondii TS-DHFR
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Sharma, H, Anderson, K.S.
登録日2012-03-26
公開日2013-10-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.516 Å)
主引用文献First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase-Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling.
Biochemistry, 52, 2013
4KKO
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BU of 4kko by Molmil
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
分子名称: 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, ...
著者Frey, K.M, Anderson, K.S.
登録日2013-05-06
公開日2013-08-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23, 2013
4KY8
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BU of 4ky8 by Molmil
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
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional thymidylate synthase-dihydrofolate reductase, METHOTREXATE, ...
著者Kumar, V.P, Anderson, K.S.
登録日2013-05-28
公開日2013-08-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.084 Å)
主引用文献Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4KYA
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Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR
分子名称: 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, ...
著者Sharma, H, Anderson, K.S.
登録日2013-05-28
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.263 Å)
主引用文献Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
ACS Med Chem Lett, 4, 2013
4KY4
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Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ...
著者Sharma, H, Anderson, K.S.
登録日2013-05-28
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
ACS Med Chem Lett, 4, 2013
4MFB
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BU of 4mfb by Molmil
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
分子名称: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ...
著者Frey, K.M, Anderson, K.S.
登録日2013-08-27
公開日2013-11-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group.
J.Am.Chem.Soc., 135, 2013
4LSN
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BU of 4lsn by Molmil
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
分子名称: (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, ...
著者Gray, W.T, Frey, K.M, Anderson, K.S.
登録日2013-07-22
公開日2013-12-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
4LSL
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BU of 4lsl by Molmil
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
分子名称: (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, ...
著者Frey, K.M, Anderson, K.S.
登録日2013-07-22
公開日2013-12-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
3DG8
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BU of 3dg8 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
3DL6
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BU of 3dl6 by Molmil
Crystal Structure of the A287F/S290G Active Site Mutant of TS-DHFR from Cryptosporidium hominis
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ...
著者Martucci, W.E, Vargo, M.A, Anderson, K.S.
登録日2008-06-26
公開日2008-08-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase.
Biochemistry, 47, 2008
3DGA
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BU of 3dga by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
3DL5
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BU of 3dl5 by Molmil
Crystal Structure of the A287F Active Site Mutant of TS-DHFR from Cryptosporidium hominis
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ...
著者Vargo, M.A, Martucci, W.E, Anderson, K.S.
登録日2008-06-26
公開日2008-08-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase.
Biochemistry, 47, 2008
1C8V
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BU of 1c8v by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-BUTYLPHOSPHONIC ACID
分子名称: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
登録日1999-07-30
公開日2000-01-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
1CX9
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CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
分子名称: 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
登録日1999-08-29
公開日1999-12-29
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
1C29
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CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
分子名称: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
登録日1999-07-23
公開日2000-01-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999

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