5GVN
 
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS653 | | 分子名称: | 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | 登録日 | 2016-09-06 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5LO5
 | | HSP90 WITH indole derivative | | 分子名称: | 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha | | 著者 | Graedler, U, Amaral, M. | | 登録日 | 2016-08-08 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6NMJ
 | | Crystal Structure of Rat Ric-8A G alpha binding domain, "Paratone-N Immersed" | | 分子名称: | Resistance to inhibitors of cholinesterase 8 homolog A (C. elegans) | | 著者 | Zeng, B, Mou, T.C, Sprang, S.R. | | 登録日 | 2019-01-11 | | 公開日 | 2019-06-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure, Function, and Dynamics of the G alpha Binding Domain of Ric-8A.
Structure, 27, 2019
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1ZTO
 | | INACTIVATION GATE OF POTASSIUM CHANNEL RCK4, NMR, 8 STRUCTURES | | 分子名称: | POTASSIUM CHANNEL PROTEIN RCK4 | | 著者 | Antz, C, Geyer, M, Fakler, B, Schott, M, Frank, R, Guy, H.R, Ruppersberg, J.P, Kalbitzer, H.R. | | 登録日 | 1996-11-15 | | 公開日 | 1997-06-05 | | 最終更新日 | 2022-03-02 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR structure of inactivation gates from mammalian voltage-dependent potassium channels.
Nature, 385, 1997
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5GVL
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS182 | | 分子名称: | (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | 登録日 | 2016-09-06 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5GVM
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS557 | | 分子名称: | 2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | 登録日 | 2016-09-06 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5GVK
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS256 | | 分子名称: | 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | 登録日 | 2016-09-06 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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3R0T
 | | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279 | | 分子名称: | 1,2-ETHANEDIOL, 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, ... | | 著者 | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | | 登録日 | 2011-03-09 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
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1ZTN
 | | INACTIVATION GATE OF POTASSIUM CHANNEL RAW3, NMR, 8 STRUCTURES | | 分子名称: | Potassium voltage-gated channel subfamily C member 4 | | 著者 | Antz, C, Geyer, M, Fakler, B, Schott, M, Frank, R, Guy, H.R, Ruppersberg, J.P, Kalbitzer, H.R. | | 登録日 | 1996-11-15 | | 公開日 | 1997-06-05 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR structure of inactivation gates from mammalian voltage-dependent potassium channels.
Nature, 385, 1997
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2MCP
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6T5J
 | | Structure of NUDT15 in complex with inhibitor TH1760 | | 分子名称: | 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P. | | 登録日 | 2019-10-16 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
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2GV1
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6TM7
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6HS1
 | | EthR2 in complex with compound 9 (BDM76060) | | 分子名称: | (1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6HRY
 | | EthR2 in complex with compound 3 (BDM72719) | | 分子名称: | 1-(6-methylpyridin-2-yl)-3-propyl-urea, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6XQA
 | | Crystal Structure of HLA A*2402 in complex with TYQWVLKNL, an 9-mer epitope from Influenza B virus | | 分子名称: | Beta-2-microglobulin, MAGNESIUM ION, MHC class I antigen, ... | | 著者 | Nguyen, A.T, Szeto, C, Gras, S. | | 登録日 | 2020-07-09 | | 公開日 | 2021-04-14 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | CD8 + T cell landscape in Indigenous and non-Indigenous people restricted by influenza mortality-associated HLA-A*24:02 allomorph.
Nat Commun, 12, 2021
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7AOP
 | | Structure of NUDT15 in complex with inhibitor TH8321 | | 分子名称: | 2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | 著者 | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | 登録日 | 2020-10-14 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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7AOM
 | | Structure of NUDT15 in complex with Ganciclovir triphosphate | | 分子名称: | Ganciclovir triphosphate, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | 著者 | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | 登録日 | 2020-10-14 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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6HRX
 | | EthR2 in complex with compound 2 (BDM72201) | | 分子名称: | 8-propan-2-ylsulfanyl-7~{H}-purin-6-amine, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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5EIB
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6HRW
 | | EthR2 in complex with compound 1 (BDM14272) | | 分子名称: | (1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6HS2
 | | EthR2 in complex with compound 31 (BDM76150) | | 分子名称: | (1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6HRZ
 | | EthR2 in complex with compound 4 (BDM72170) | | 分子名称: | 1-(1,3-benzothiazol-2-yl)guanidine, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6TLF
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5V3H
 | | Crystal structure of SMYD2 with SAM and EPZ033294 | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Boriack-Sjodin, P.A. | | 登録日 | 2017-03-07 | | 公開日 | 2018-04-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation.
Plos One, 13, 2018
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