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6PFD
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BU of 6pfd 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-({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, 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 (3.324 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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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BU of 6pfg 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-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
6PF9
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BU of 6pf9 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)phenyl)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2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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
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
6OBL
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BU of 6obl by Molmil
JAK2 JH2 in complex with JAK168
分子名称: Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
著者Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L.
登録日2019-03-21
公開日2020-03-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.061 Å)
主引用文献Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
6OBF
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BU of 6obf by Molmil
JAK2 JH2 in complex with JAK179
分子名称: GLYCEROL, Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
著者Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L.
登録日2019-03-20
公開日2020-03-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
6OCC
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BU of 6occ by Molmil
JAK2 JH2 in complex with JAK190
分子名称: 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2
著者Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L.
登録日2019-03-22
公開日2020-03-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
8STV
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BU of 8stv by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor
分子名称: 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ...
著者Hollander, K, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STQ
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BU of 8stq by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
著者Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.955 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STU
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BU of 8stu by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor
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Hollander, K, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STT
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BU of 8stt by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient 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, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
著者Hollander, K, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STS
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BU of 8sts by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
著者Hollander, K, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.02 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STR
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BU of 8str by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Hollander, K, Chan, A.H, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STP
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BU of 8stp by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient 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, Reverse transcriptase/ribonuclease H, p51 RT
著者Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S.
登録日2023-05-11
公開日2023-11-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.09 Å)
主引用文献Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8U6K
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BU of 8u6k by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ747), a non-nucleoside inhibitor
分子名称: MAGNESIUM ION, N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide, PHOSPHATE ION, ...
著者Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6N
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BU of 8u6n by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), a non-nucleoside inhibitor
分子名称: 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide, Gag-Pol polyprotein, p51 RT
著者Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U69
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BU of 8u69 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-chloro-5-(4-chloro-2-(2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)benzonitrile (JLJ334), a non-nucleoside inhibitor
分子名称: 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6F
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BU of 8u6f by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ742), a non-nucleoside inhibitor
分子名称: N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, p51 RT
著者Prucha, G, Carter, Z, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6C
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BU of 8u6c by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acetamide (JLJ732), a non-nucleoside inhibitor
分子名称: 2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide, Reverse transcriptase/ribonuclease H, p51 RT
著者Hollander, K, Henry, S, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6I
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BU of 8u6i by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ745), a non-nucleoside inhibitor
分子名称: MAGNESIUM ION, N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide, Reverse transcriptase/ribonuclease H, ...
著者Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6L
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BU of 8u6l by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ748), a non-nucleoside inhibitor
分子名称: MAGNESIUM ION, N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, ...
著者Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.486 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6E
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BU of 8u6e by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)-N-methylacrylamide (JLJ738), a non-nucleoside inhibitor
分子名称: MAGNESIUM ION, N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, ...
著者Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
登録日2023-09-13
公開日2023-11-08
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023

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件を2024-06-12に公開中

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