1XL5
 
 | | HIV-1 Protease in complex with amidhyroxysulfone | | 分子名称: | CHLORIDE ION, N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE, PROTEASE RETROPEPSIN | | 著者 | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | 登録日 | 2004-09-30 | | 公開日 | 2005-06-07 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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1XL2
 | | HIV-1 Protease in complex with pyrrolidinmethanamine | | 分子名称: | CHLORIDE ION, GLYCEROL, N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE, ... | | 著者 | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | 登録日 | 2004-09-30 | | 公開日 | 2005-06-07 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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8PIF
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7BBJ
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3BHE
 | | HIV-1 protease in complex with a three armed pyrrolidine derivative | | 分子名称: | N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2007-11-28 | | 公開日 | 2008-12-09 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | HIV-1 protease in complex with a three armed pyrrolidine derivative
To be Published
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2ZGA
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2008-01-21 | | 公開日 | 2009-02-03 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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8ONV
 | | KRAS-G13D in complex with BI-2493 | | 分子名称: | (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2023-04-04 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AFC
 | | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | | 分子名称: | 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Boettcher, J, Kessler, D. | | 登録日 | 2022-07-16 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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8AFB
 | | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | | 分子名称: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Boettcher, J, Kessler, D. | | 登録日 | 2022-07-16 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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8AFD
 | | CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | | 分子名称: | (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ... | | 著者 | Boettcher, J, Kessler, D. | | 登録日 | 2022-07-16 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.633 Å) | | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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8AZR
 | | KRAS in complex with precursor 1 | | 分子名称: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZV
 | | KRAS in complex with BI-2865 | | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZX
 | | KRAS-G12C in complex with BI-2865 | | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZY
 | | KRAS-G12D in complex with BI-2865 | | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8B00
 | | KRAS-G13D in complex with BI-2865 | | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZZ
 | | KRAS-G12V in complex with BI-2865 | | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-21 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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3CKT
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2008-03-17 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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7AFW
 | | Beta-Catenin in complex with compound 6 | | 分子名称: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile, Catenin beta-1 | | 著者 | Boettcher, J, Kessler, D. | | 登録日 | 2020-09-21 | | 公開日 | 2020-12-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.814 Å) | | 主引用文献 | Getting a Grip on the Undrugged: Targeting beta-Catenin with Fragment-Based Methods.
Chemmedchem, 16, 2021
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6QTJ
 | | Crystal structure of human CDK8/CYCC in complex with BI 919811 | | 分子名称: | Cyclin-C, Cyclin-dependent kinase 8, ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide | | 著者 | Boettcher, J. | | 登録日 | 2019-02-25 | | 公開日 | 2020-03-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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6QTG
 | | Crystal structure of human CDK8/CYCC in complex with BI-1347 | | 分子名称: | 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide, Cyclin-C, Cyclin-dependent kinase 8 | | 著者 | Boettcher, J. | | 登録日 | 2019-02-25 | | 公開日 | 2020-03-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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6R3S
 | | CRYSTAL STRUCTURE OF CDK8-CycC IN COMPLEX WITH COMPOUND 1 | | 分子名称: | 1,2-ETHANEDIOL, 6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide, Cyclin-C, ... | | 著者 | Boettcher, J. | | 登録日 | 2019-03-21 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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6G24
 | | X-ray structure of NSD3-PWWP1 in complex with compound 3 | | 分子名称: | 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid, Histone-lysine N-methyltransferase NSD3 | | 著者 | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | 登録日 | 2018-03-22 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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6G2C
 | | X-ray structure of NSD3-PWWP1 in complex with compound 9 | | 分子名称: | 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | | 著者 | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | 登録日 | 2018-03-22 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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6G25
 | | X-ray structure of NSD3-PWWP1 in complex with compound 4 | | 分子名称: | 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3 | | 著者 | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | 登録日 | 2018-03-22 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.432 Å) | | 主引用文献 | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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6G2B
 | | X-ray structure of NSD3-PWWP1 in complex with compound 8 | | 分子名称: | 4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine, Histone-lysine N-methyltransferase NSD3 | | 著者 | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | 登録日 | 2018-03-22 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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