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PDB: 173 件
6PF6
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BU of 6pf6 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, Thymidylate synthase,Thymidylate synthase
著者Czyzyk, D.L, 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 (2.502 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFG
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Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-carbamoylbenzoic acid.
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.706 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 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
6PF5
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BU of 6pf5 by Molmil
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP 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: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFF
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BU of 6pff by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanobenzoic acid.
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.982 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 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
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
6OTZ
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BU of 6otz by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (+)FTC-TP
分子名称: DNA Primer 20-mer, DNA template 27-mer, GLYCEROL, ...
著者Bertoletti, N, Anderson, K.S.
登録日2019-05-03
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.857 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
6OUN
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BU of 6oun by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)3TC-TP
分子名称: DNA primer 20-mer, DNA template 27-mer, Lamivudine Triphosphate, ...
著者Bertoletti, N, Anderson, K.S.
登録日2019-05-04
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.656 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
6OJS
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BU of 6ojs by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, MTX and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Czyzyk, D.J, Anderson, K.S, Jorgensen, W.L, Valhondo, M.
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 (3.214 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
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
6QSW
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BU of 6qsw by Molmil
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.
分子名称: Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
著者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.
登録日2019-02-22
公開日2019-03-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
1C29
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BU of 1c29 by Molmil
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
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
1CW2
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BU of 1cw2 by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
分子名称: 4-(2-HYDROXYPHENYLSULFINYL)-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1999-08-25
公開日1999-12-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
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2024-10-16
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
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2024-10-09
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
2FVN
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BU of 2fvn by Molmil
The fibrillar tip complex of the Afa/Dr adhesins from pathogen E. coli displays synergistic binding to 5 1 and v 3 integrins
分子名称: Protein afaD
著者Cota, E, Simpson, P, Anderson, K.L, Matthews, S.J.
登録日2006-01-31
公開日2007-02-27
最終更新日2024-10-23
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
6DTX
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BU of 6dtx by Molmil
Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578
分子名称: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ...
著者Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W.
登録日2018-06-18
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.327 Å)
主引用文献Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 29, 2019
6DTW
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BU of 6dtw by Molmil
HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578
分子名称: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
著者Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W.
登録日2018-06-18
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.742 Å)
主引用文献Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 29, 2019
1CX9
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BU of 1cx9 by Molmil
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
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
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
5C25
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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

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