6CHZ
 
 | | Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor | | 著者 | Larsen, N.A. | | 登録日 | 2018-02-23 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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7LHZ
 | | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) | | 分子名称: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... | | 著者 | Noeske, J, Shu, W, Bellamacina, C. | | 登録日 | 2021-01-26 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
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6O9X
 | | Structure of human PARG complexed with JA2-4 | | 分子名称: | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase | | 著者 | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | 登録日 | 2019-03-15 | | 公開日 | 2019-12-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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6OA1
 | | Structure of human PARG complexed with JA2120 | | 分子名称: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | | 著者 | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | 登録日 | 2019-03-15 | | 公開日 | 2019-12-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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7EU5
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107 | | 分子名称: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | 登録日 | 2021-05-16 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.731 Å) | | 主引用文献 | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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7ET7
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028 | | 分子名称: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | 登録日 | 2021-05-12 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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8OKL
 | | Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-03-28 | | 公開日 | 2023-05-03 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKM
 | | Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-03-28 | | 公開日 | 2023-05-03 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKK
 | | Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-03-28 | | 公開日 | 2023-05-03 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKN
 | | Crystal structure of F2F-2020198-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-03-28 | | 公開日 | 2023-05-03 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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6VBA
 | | Structure of human Uracil DNA Glycosylase (UDG) bound to Aurintricarboxylic acid (ATA) | | 分子名称: | 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid), Uracil-DNA glycosylase | | 著者 | Moiani, D, Arvai, A.S, Tainer, J.A. | | 登録日 | 2019-12-18 | | 公開日 | 2021-03-03 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | An effective human uracil-DNA glycosylase inhibitor targets the open pre-catalytic active site conformation.
Prog.Biophys.Mol.Biol., 163, 2021
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5XVK
 | | Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | 分子名称: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase, ... | | 著者 | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | 登録日 | 2017-06-28 | | 公開日 | 2017-08-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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5GHA
 | | Sulfur Transferase TtuA in complex with Sulfur Carrier TtuB | | 分子名称: | 1,2-ETHANEDIOL, SULFATE ION, Sulfur Carrier TtuB, ... | | 著者 | Chen, M, Narai, S, Tanaka, Y, Yao, M. | | 登録日 | 2016-06-19 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.502 Å) | | 主引用文献 | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4RA1
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5XVQ
 | | Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | 分子名称: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase (NNMT), ... | | 著者 | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | 登録日 | 2017-06-28 | | 公開日 | 2017-08-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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5OVZ
 | | High resolution structure of the PBP NocT in complex with nopaline | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid, ... | | 著者 | Vigouroux, A, Morera, S. | | 登録日 | 2017-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host.
Plos Pathog., 10, 2014
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5B4F
 | | Sulfur Transferase TtuA in complex with iron sulfur cluster | | 分子名称: | IRON/SULFUR CLUSTER, SULFATE ION, Sulfur Transferase TtuA, ... | | 著者 | Chen, M, Narai, S, Tanaka, Y, Yao, M. | | 登録日 | 2016-04-03 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5B4E
 | | Sulfur Transferase TtuA in complex with iron sulfur cluster and ATP derivative | | 分子名称: | IRON/SULFUR CLUSTER, ISOPROPYL ALCOHOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | 著者 | Chen, M, Narai, S, Tanaka, Y, Yao, M. | | 登録日 | 2016-04-03 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.698 Å) | | 主引用文献 | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7BKG
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) | | 分子名称: | 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Schreuder, H.A, Liesum, A. | | 登録日 | 2021-01-15 | | 公開日 | 2021-03-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.326 Å) | | 主引用文献 | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7BLE
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) | | 分子名称: | 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Schreuder, H.A, Liesum, A. | | 登録日 | 2021-01-18 | | 公開日 | 2021-03-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.809 Å) | | 主引用文献 | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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6HD4
 | | ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | | 分子名称: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | | 著者 | Cowan-Jacob, S.W. | | 登録日 | 2018-08-17 | | 公開日 | 2018-10-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
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6HD6
 | | ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) | | 分子名称: | 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | | 著者 | Cowan-Jacob, S.W. | | 登録日 | 2018-08-17 | | 公開日 | 2018-09-12 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
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1FVM
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4FGH
 | | S. aureus dihydrofolate reductase co-crystallized with ethyl-DAP isobutenyl-dihydrophthalazine inhibitor | | 分子名称: | (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | | 著者 | Bourne, C.R, Barrow, W.W. | | 登録日 | 2012-06-04 | | 公開日 | 2013-01-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Chemmedchem, 7, 2012
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4FGG
 | | S. aureus dihydrofolate reductase co-crystallized with propyl-DAP isobutenyl-dihydrophthalazine inhibitor | | 分子名称: | (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | | 著者 | Bourne, C.R, Barrow, W.W. | | 登録日 | 2012-06-04 | | 公開日 | 2013-01-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Chemmedchem, 7, 2012
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