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8G9Q
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BU of 8g9q by Molmil
Tricomplex of Compound-1, KRAS G12C, and CypA
分子名称: GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
著者Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
登録日2023-02-21
公開日2023-08-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
1FN0
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BU of 1fn0 by Molmil
STRUCTURE OF A MUTANT WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN, N14D.
分子名称: CHYMOTRYPSIN INHIBITOR 3, SULFATE ION
著者Dattagupta, J.K, Chakrabarti, C, Ravichandran, S, Dasgupta, J, Ghosh, S.
登録日2000-08-19
公開日2001-02-19
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The role of Asn14 in the stability and conformation of the reactive-site loop of winged bean chymotrypsin inhibitor: crystal structures of two point mutants Asn14-->Lys and Asn14-->Asp.
PROTEIN ENG., 14, 2001
6N0Q
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BU of 6n0q by Molmil
BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)phenyl)-3-(trifluoromethyl)benzamide.
分子名称: N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf
著者Mamo, M, Appleton, B.A.
登録日2018-11-07
公開日2019-10-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
J.Med.Chem., 63, 2020
6N0P
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BRAF in complex with N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide (LXH254)
分子名称: N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide, Serine/threonine-protein kinase B-raf
著者Mamo, M, Appleton, B.A.
登録日2018-11-07
公開日2019-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
J.Med.Chem., 63, 2020
6XTI
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BU of 6xti by Molmil
NMR solution structure of class IV lasso peptide felipeptin A2 from Amycolatopsis sp. YIM10
分子名称: Felipeptin A2
著者Madland, E, Aachmann, F.L, Guerrero-Garzon, J.F, Zotchev, S.B, Courtade, G.
登録日2020-01-16
公開日2020-11-25
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Class IV Lasso Peptides Synergistically Induce Proliferation of Cancer Cells and Sensitize Them to Doxorubicin.
Iscience, 23, 2020
6XTH
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BU of 6xth by Molmil
NMR solution structure of class IV lasso peptide felipeptin A1 from Amycolatopsis sp. YIM10
分子名称: Felipeptin A1
著者Madland, E, Guerrero-Garzon, J.F, Zotchev, S.B, Aachmann, F.L, Courtade, G.
登録日2020-01-16
公開日2020-11-25
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Class IV Lasso Peptides Synergistically Induce Proliferation of Cancer Cells and Sensitize Them to Doxorubicin.
Iscience, 23, 2020
8TBH
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BU of 8tbh by Molmil
Tricomplex of RMC-7977, KRAS G12R, 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, GTPase KRas, MAGNESIUM ION, ...
著者Bar Ziv, T, Zhang, D, 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 (1.5 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBG
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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
8TBN
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Tricomplex of RMC-7977, KRAS G12S, 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, GTPase KRas, MAGNESIUM ION, ...
著者Tomlinson, A.C.A, Chen, 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 (1.46 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBK
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Tricomplex of RMC-7977, KRAS G12C, 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, GTPase KRas, MAGNESIUM ION, ...
著者Tomlinson, A.C.A, Chen, 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 (1.26 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBM
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BU of 8tbm by Molmil
Tricomplex of RMC-7977, KRAS G12V, 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 KRas, ...
著者Tomlinson, A.C.A, Chen, 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 (1.57 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBL
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Tricomplex of RMC-7977, KRAS G12D, 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, GTPase KRas, MAGNESIUM ION, ...
著者Tomlinson, A.C.A, Chen, 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 (1.88 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBJ
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BU of 8tbj by Molmil
Tricomplex of RMC-7977, KRAS G12A, 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, 1,2-ETHANEDIOL, GLYCEROL, ...
著者Tomlinson, A.C.A, Chen, 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 (1.45 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBI
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Tricomplex of RMC-7977, NRAS 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, GTPase NRas, MAGNESIUM ION, ...
著者Tomlinson, A.C.A, Chen, 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 (1.59 Å)
主引用文献Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
5VAL
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BU of 5val by Molmil
BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide
分子名称: N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf
著者Mamo, M, Appleton, B.A.
登録日2017-03-27
公開日2017-06-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
4XCL
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BU of 4xcl by Molmil
N-terminal domain of Hsp90 from Dictyostelium discoideum in complex with AGS
分子名称: Heat shock cognate 90 kDa protein, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
著者Raman, S, Suguna, K.
登録日2014-12-18
公開日2015-12-09
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献First Structural View of a Peptide Interacting with the Nucleotide Binding Domain of Heat Shock Protein 90
Sci Rep, 5, 2015
4XC0
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BU of 4xc0 by Molmil
N-terminal domain of Hsp90 from Dictyostelium discoideum in complex with ACP
分子名称: DI(HYDROXYETHYL)ETHER, Heat shock cognate 90 kDa protein, MAGNESIUM ION, ...
著者Raman, S, Suguna, K.
登録日2014-12-17
公開日2015-12-09
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献First Structural View of a Peptide Interacting with the Nucleotide Binding Domain of Heat Shock Protein 90
Sci Rep, 5, 2015
5VAM
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BU of 5vam by Molmil
BRAF in Complex with RAF709
分子名称: N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf
著者Mamo, M, Appleton, B.A.
登録日2017-03-27
公開日2017-06-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
2VHY
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BU of 2vhy by Molmil
Crystal structure of apo L-alanine dehydrogenase from Mycobacterium tuberculosis
分子名称: ALANINE DEHYDROGENASE
著者Agren, D, Schneider, G.
登録日2007-11-26
公開日2008-03-11
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Three-Dimensional Structures of Apo- and Holo-L-Alanine Dehydrogenase from Mycobacterium Tuberculosis Reveal Conformational Changes Upon Coenzyme Binding.
J.Mol.Biol., 377, 2008
2VHV
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BU of 2vhv by Molmil
Crystal structure of the D270A mutant of L-alanine dehydrogenase from Mycobacterium tuberculosis in complex with NADH.
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ALANINE DEHYDROGENASE
著者Agren, D, Schneider, G.
登録日2007-11-26
公開日2008-03-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Three-Dimensional Structures of Apo- and Holo-L-Alanine Dehydrogenase from Mycobacterium Tuberculosis Reveal Conformational Changes Upon Coenzyme Binding.
J.Mol.Biol., 377, 2008
2VHZ
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BU of 2vhz by Molmil
Crystal structure of holo L-alanine dehydrogenase from Mycobacterium tuberculosis in the closed conformation
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ALANINE DEHYDROGENASE
著者Agren, D, Schneider, G.
登録日2007-11-26
公開日2008-03-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Three-Dimensional Structures of Apo- and Holo-L-Alanine Dehydrogenase from Mycobacterium Tuberculosis Reveal Conformational Changes Upon Coenzyme Binding.
J.Mol.Biol., 377, 2008
2VHW
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BU of 2vhw by Molmil
Crystal structure of holo L-alanine dehydrogenase from Mycobacterium tuberculosis in the open and closed conformation
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ALANINE DEHYDROGENASE, MAGNESIUM ION
著者Agren, D, Schneider, G.
登録日2007-11-26
公開日2008-03-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Three-Dimensional Structures of Apo- and Holo-L-Alanine Dehydrogenase from Mycobacterium Tuberculosis Reveal Conformational Changes Upon Coenzyme Binding.
J.Mol.Biol., 377, 2008
2VHX
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BU of 2vhx by Molmil
Crystal structure of the ternary complex of L-alanine dehydrogenase from Mycobacterium tuberculosis with NAD+ and pyruvate
分子名称: ALANINE DEHYDROGENASE, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Agren, D, Schneider, G.
登録日2007-11-26
公開日2008-03-11
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Three-Dimensional Structures of Apo- and Holo-L-Alanine Dehydrogenase from Mycobacterium Tuberculosis Reveal Conformational Changes Upon Coenzyme Binding.
J.Mol.Biol., 377, 2008
7M2E
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BU of 7m2e by Molmil
Crystal structure of BPTF bromodomain in complex with CB02-092
分子名称: 4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF
著者Nithianantham, S, Fischer, M.
登録日2021-03-16
公開日2022-02-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition
J.Med.Chem., 64, 2021
7LRO
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Crystal structure of BPTF bromodomain in complex with inhibitor HZ-01-105
分子名称: 1,2-ETHANEDIOL, 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one, DIMETHYL SULFOXIDE, ...
著者Chan, A, Schonbrunn, E.
登録日2021-02-17
公開日2022-08-10
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021

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