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6LHJ
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BU of 6lhj by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH
分子名称: 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-12-09
公開日2020-11-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LH9
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BU of 6lh9 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH
分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-12-07
公開日2020-12-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.644 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LEZ
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BU of 6lez by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH
分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-11-27
公開日2020-12-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.644 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LHI
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BU of 6lhi by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH
分子名称: 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-12-09
公開日2020-12-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6BQB
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BU of 6bqb by Molmil
MGG4 Fab in complex with peptide
分子名称: GLYCEROL, MGG4 Fab heavy chain, MGG4 Fab light chain, ...
著者Oyen, D, Tan, J, Lanzavecchia, A, Wilson, I.A.
登録日2017-11-27
公開日2018-03-07
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.769 Å)
主引用文献A public antibody lineage that potently inhibits malaria infection through dual binding to the circumsporozoite protein.
Nat. Med., 24, 2018
6FE0
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BU of 6fe0 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide.
分子名称: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6FE2
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BU of 6fe2 by Molmil
Three dimensional structure of human carbonic anhydrase IX
分子名称: Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6FE1
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BU of 6fe1 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide.
分子名称: 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6G9U
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BU of 6g9u by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2018-04-11
公開日2018-07-04
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6G98
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BU of 6g98 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2018-04-10
公開日2018-07-04
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
7POM
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BU of 7pom by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: Carbonic anhydrase 9, ZINC ION, methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
著者Leitans, J, Tars, K.
登録日2021-09-09
公開日2022-01-12
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
7PP9
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BU of 7pp9 by Molmil
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
分子名称: Carbonic anhydrase 12, ZINC ION, methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
著者Leitans, J, Tars, K, Dvinskis, E.
登録日2021-09-13
公開日2022-09-21
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
8WGN
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BU of 8wgn by Molmil
Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1
分子名称: (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Decharuangsilp, S, Arwon, U, Yuthavong, Y, Kamchonwongpaisan, S.
登録日2023-09-22
公開日2024-09-11
最終更新日2024-09-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
8WGM
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BU of 8wgm by Molmil
Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S, N51I+C59R+S108N+I164L) complexed with LA1, NADPH and dUMP
分子名称: (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Arwon, U, Decharuangsilp, S, Yuthavong, Y, Kamchonwongpaisan, S.
登録日2023-09-22
公開日2024-09-11
最終更新日2024-09-25
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
9FLF
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BU of 9flf by Molmil
Three-Dimensional Structure of Human Carbonic Anhydrase IX in Complex with a Covalent Inhibitor
分子名称: 3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide, Carbonic anhydrase, ZINC ION
著者Leitans, J, Tars, K.
登録日2024-06-05
公開日2024-12-18
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Targeted anticancer pre-vinylsulfone covalent inhibitors of carbonic anhydrase IX.
Elife, 13, 2024
5MJN
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BU of 5mjn by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide
分子名称: 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Leitans, J, Tars, K.
登録日2016-12-01
公開日2017-12-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.
Bioorg. Med. Chem., 25, 2017
8JFC
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BU of 8jfc by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
登録日2023-05-17
公開日2023-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
8JFB
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BU of 8jfb by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
登録日2023-05-17
公開日2023-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
8JFD
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BU of 8jfd by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
登録日2023-05-17
公開日2023-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
8OO8
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BU of 8oo8 by Molmil
Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with a Covalent Inhibitor
分子名称: 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Leitans, J, Tars, K.
登録日2023-04-04
公開日2024-04-10
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Targeted anticancer pre-vinylsulfone covalent inhibitors of carbonic anhydrase IX.
Elife, 13, 2024
6QUT
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BU of 6qut by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2019-02-28
公開日2020-03-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
6QN2
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BU of 6qn2 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: Carbonic anhydrase 9, ZINC ION, methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
著者Leitans, J, Tars, K.
登録日2019-02-08
公開日2020-02-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
9BZG
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BU of 9bzg by Molmil
Targeting N-Myc in Neuroblastoma with Selective Aurora Kinase A Degraders
分子名称: 7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Aurora kinase A
著者Baker, Z.D, Tang, J, Shi, K, Aihara, H, Levinson, N.M, Harki, D.A.
登録日2024-05-24
公開日2025-01-15
最終更新日2025-03-05
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Targeting N-Myc in neuroblastoma with selective Aurora kinase A degraders.
Cell Chem Biol, 32, 2025
9BZL
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BU of 9bzl by Molmil
Targeting N-Myc in Neuroblastoma with Selective Aurora Kinase A Degraders
分子名称: 7-cyclopentyl-N,N-dimethyl-2-{[5-(methylcarbamoyl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Aurora kinase A
著者Baker, Z.D, Tang, J, Shi, K, Aihara, H, Levinson, N.M, Harki, D.A.
登録日2024-05-24
公開日2025-01-15
最終更新日2025-03-05
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Targeting N-Myc in neuroblastoma with selective Aurora kinase A degraders.
Cell Chem Biol, 32, 2025
6QN5
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BU of 6qn5 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2019-02-09
公開日2020-02-26
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020

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件を2025-07-09に公開中

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