7SJS
 
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6MFJ
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7RXS
 | | Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | 分子名称: | 1,2-ETHANEDIOL, 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | 著者 | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-23 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7RXT
 | | Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | 分子名称: | 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | 著者 | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-23 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7RXR
 | | Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine | | 分子名称: | 1,2-ETHANEDIOL, 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | 著者 | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-23 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7SBN
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7SBM
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6HXW
 | | structure of human CD73 in complex with antibody IPH53 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, IPH53 heavy chain, ... | | 著者 | Roussel, A, Amigues, B. | | 登録日 | 2018-10-18 | | 公開日 | 2019-08-28 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Blocking Antibodies Targeting the CD39/CD73 Immunosuppressive Pathway Unleash Immune Responses in Combination Cancer Therapies.
Cell Rep, 27, 2019
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5TL9
 | | crystal structure of mPGES-1 bound to inhibitor | | 分子名称: | 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | 著者 | Luz, J.G, Antonysamy, S, Partridge, K, Fisher, M. | | 登録日 | 2016-10-10 | | 公開日 | 2017-03-01 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Bioorg. Med. Chem. Lett., 27, 2017
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5HI4
 | | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | | 分子名称: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | | 著者 | Liu, S. | | 登録日 | 2016-01-11 | | 公開日 | 2016-08-31 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
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5Z14
 | | Crystal structure of human TLR8 in complex with CU-CPT9a | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol, ... | | 著者 | Tanji, H, Ohto, U, Shimizu, T. | | 登録日 | 2017-12-25 | | 公開日 | 2018-07-04 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Inhibition of Toll-like Receptor 8 by Specifically Targeting a Unique Allosteric Site and Locking Its Resting State
To Be Published
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3IO7
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | 分子名称: | (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | 著者 | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | 登録日 | 2009-08-13 | | 公開日 | 2009-11-10 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
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7UIB
 | | Crystal structure of BoNT/E receptor binding domain in complex with SV2, VHH, and sialic acid | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-beta-neuraminic acid, ... | | 著者 | Liu, Z, Jin, R, Chen, P. | | 登録日 | 2022-03-29 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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4JOA
 | | Crystal Structure of Human Anaplastic Lymphoma Kinase in complex with 7-azaindole based inhibitor | | 分子名称: | 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, ALK tyrosine kinase receptor | | 著者 | Hosahalli, S, Krishnamurthy, N.R, Lakshminarasimhan, A. | | 登録日 | 2013-03-18 | | 公開日 | 2013-07-17 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: wild type and mutant (L1196M) active compounds with unique binding mode
Bioorg.Med.Chem.Lett., 23, 2013
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7UIA
 | | Crystal structure of BoNT/E receptor binding domain in complex with SV2 and VHH | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Liu, Z, Jin, R, Chen, P. | | 登録日 | 2022-03-28 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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7UIE
 | | Crystal structure of HcE-JLE-G6 | | 分子名称: | Botulinum neurotoxin E heavy chain, JLE-G6 | | 著者 | Jin, R, Lam, K. | | 登録日 | 2022-03-29 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3.23 Å) | | 主引用文献 | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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7D5C
 | | IleRS in complex with a tRNA site inhibitor | | 分子名称: | (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid, 1,2-ETHANEDIOL, Isoleucine--tRNA ligase, ... | | 著者 | Chen, B, Luo, S, Zhou, H. | | 登録日 | 2020-09-25 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.895 Å) | | 主引用文献 | Inhibitory mechanism of reveromycin A at the tRNA binding site of a class I synthetase.
Nat Commun, 12, 2021
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3ME4
 | | Crystal structure of mouse RANK | | 分子名称: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | 著者 | Walter, S.W, Liu, C, Zhu, X, Wu, Y, Owens, R.J, Stuart, D.I, Gao, B, Ren, J. | | 登録日 | 2010-03-31 | | 公開日 | 2010-06-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Structural and Functional Insights of RANKL-RANK Interaction and Signaling.
J.Immunol., 2010
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6LXY
 | | IRAK4 in complex with inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | | 著者 | Ghosh, K, Bose, S. | | 登録日 | 2020-02-12 | | 公開日 | 2020-11-25 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
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8TBG
 | | Tricomplex of RMC-7977, HRAS WT, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase HRas, ... | | 著者 | Chen, A, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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6ICE
 | | Crystal structure of Hamster MIF | | 分子名称: | Macrophage migration inhibitory factor | | 著者 | Sundaram, R, Vasudevan, D. | | 登録日 | 2018-09-05 | | 公開日 | 2019-09-11 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Macrophage migration inhibitory factor of Syrian golden hamster shares structural and functional similarity with human counterpart and promotes pancreatic cancer.
Sci Rep, 9, 2019
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3IOK
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | 分子名称: | 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | | 著者 | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | 登録日 | 2009-08-14 | | 公開日 | 2009-11-10 | | 最終更新日 | 2013-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
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6MSJ
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6MSG
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7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | 分子名称: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | 著者 | Murray, J.M. | | 登録日 | 2020-10-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.286 Å) | | 主引用文献 | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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