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PDB: 173 件
4Q0D
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BU of 4q0d by Molmil
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.
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Kumar, V.P, Anderson, K.S.
登録日2014-04-01
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.449 Å)
主引用文献Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Bioorg.Med.Chem.Lett., 24, 2014
6WPF
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BU of 6wpf by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T
分子名称: 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ...
著者Bertoletti, N, Anderson, K.S.
登録日2020-04-27
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献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
6WPH
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BU of 6wph by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)-FTC
分子名称: 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ...
著者Bertoletti, N, Anderson, K.S.
登録日2020-04-27
公開日2020-11-04
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献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
6PFC
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BU of 6pfc by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.689 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
4RWL
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Crystal structure of FGFR1 (C488A, C584C) in complex with 6-(7-((1-aminocyclopropyl) methoxy)-6-methoxyquinolin-4-yloxy)-N-methyl-1-naphthamide (E3810)
分子名称: 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION
著者Sohl, C.D, Anderson, K.S.
登録日2014-12-04
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.193 Å)
主引用文献Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 2015
6OJU
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BU of 6oju by Molmil
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid, Thymidylate synthase,Thymidylate synthase
著者Czyzyk, D.J, Anderson, K.S, Valhondo, M, Jorgensen, W.L.
登録日2019-04-12
公開日2019-06-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.884 Å)
主引用文献Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
Febs Lett., 593, 2019
4RWK
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BU of 4rwk by Molmil
Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M) in complex with N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE (AZD4547)
分子名称: Fibroblast growth factor receptor 1, MAGNESIUM ION, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
著者Sohl, C.D, Anderson, K.S.
登録日2014-12-04
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.982 Å)
主引用文献Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 2015
4RWI
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BU of 4rwi by Molmil
Crystal structure of V561M FGFR1 gatekeeper mutation (C488A, C584S, V561M), apo
分子名称: Fibroblast growth factor receptor 1
著者Sohl, C.D, Anderson, K.S.
登録日2014-12-04
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.292 Å)
主引用文献Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 2015
6OE3
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BU of 6oe3 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Kudalkar, S.N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L.
登録日2019-03-27
公開日2019-05-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
Antiviral Res., 167, 2019
4RWJ
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Crystal Structure of FGFR1 (C488A, C584S) in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE)
分子名称: Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
著者Sohl, C.D, Anderson, K.S.
登録日2014-12-04
公開日2015-04-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.489 Å)
主引用文献Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Acs Chem.Biol., 10, 2015
5C42
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BU of 5c42 by Molmil
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
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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BU of 5c24 by Molmil
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
6OJV
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BU of 6ojv by Molmil
Crystal structure of human thymidylate synthase delta(7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, Thymidylate synthase,Thymidylate synthase
著者Czyzyk, D.J, Anderson, K.S, Valhondo, M, Jorgensen, W.L.
登録日2019-04-12
公開日2019-06-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.593 Å)
主引用文献Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
Febs Lett., 593, 2019
6QMR
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BU of 6qmr by Molmil
Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid
分子名称: 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid, Complement factor D
著者Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M.
登録日2019-02-08
公開日2019-04-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6OR7
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BU of 6or7 by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with DNA AND (-)FTC-TP
分子名称: DNA Primer 20-mer, DNA template 27-mer, MAGNESIUM ION, ...
著者Bertoletti, N, Chan, A.H, Anderson, K.S.
登録日2019-04-29
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.53 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
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
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
6WEP
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BU of 6wep by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis with Apo-TS site
分子名称: Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Czyzyk, D.J, Ruiz, V.G, Kumar, V.P, Jorgensen, W.L, Anderson, K.S.
登録日2020-04-02
公開日2020-06-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献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
6WPJ
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BU of 6wpj by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T
分子名称: 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ...
著者Bertoletti, N, Anderson, K.S.
登録日2020-04-27
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献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
6QMT
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BU of 6qmt by Molmil
Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid
分子名称: 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D
著者Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M.
登録日2019-02-08
公開日2019-04-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
7KRD
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BU of 7krd by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702)
分子名称: 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRE
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BU of 7kre by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704)
分子名称: 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.728 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRF
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BU of 7krf by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710)
分子名称: 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021

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