6KK2
 
 | | Crystal structure of Zika NS2B-NS3 protease with compound 2 | | 分子名称: | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | 著者 | Quek, J.P. | | 登録日 | 2019-07-23 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KPQ
 | | Crystal structure of Zika NS2B-NS3 protease with compound 8 | | 分子名称: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | 著者 | Quek, J.P. | | 登録日 | 2019-08-15 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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5SAL
 | | Endothiapepsin in complex with compound FU5-2 | | 分子名称: | (1Z)-1-imino-1H-isoindol-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAS
 | | Endothiapepsin in complex with compound FU290-2 | | 分子名称: | (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate, BROMIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAP
 | | Endothiapepsin in complex with compound FU58-2 | | 分子名称: | (8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide, 1,2-ETHANEDIOL, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAN
 | | Endothiapepsin in complex with compound FU5-4 | | 分子名称: | (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide, Endothiapepsin, GLYCEROL | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAT
 | | Endothiapepsin in complex with compound FU66-1 | | 分子名称: | Endothiapepsin, GLYCEROL, N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAO
 | | Endothiapepsin in complex with compound FU58-1 | | 分子名称: | 1,2-ETHANEDIOL, 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAM
 | | Endothiapepsin in complex with compound FU5-3 | | 分子名称: | 3-amino-1H-isoindol-1-one, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAK
 | | Endothiapepsin in complex with compound FU5-1 | | 分子名称: | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAR
 | | Endothiapepsin in complex with compound FU290-1 | | 分子名称: | (1,4-phenylene)bis(methylene) dicarbamimidothioate, Endothiapepsin | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAQ
 | | Endothiapepsin in complex with compound FU58-3 | | 分子名称: | 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol, Endothiapepsin, GLYCEROL | | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | 登録日 | 2021-05-28 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-29 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5QU6
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5QU8
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5QU3
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5QUA
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5QU1
 | | Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A | | 分子名称: | Cytoplasmic protein NCK1, SULFATE ION | | 著者 | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2019-12-13 | | 公開日 | 2020-02-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
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5QU5
 | | Domain Swap in the first SH3 domain of human Nck1 | | 分子名称: | Cytoplasmic protein NCK1 | | 著者 | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2019-12-13 | | 公開日 | 2020-02-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
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5QU2
 | | Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY | | 分子名称: | ACE-PRO-PRO-PRO-VAL-PRO-ASN-PRO-ASP-TYR-NH2, Cytoplasmic protein NCK1, SULFATE ION | | 著者 | Rudolph, M.G. | | 登録日 | 2019-12-13 | | 公開日 | 2020-02-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
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5QU7
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5QU4
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