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4WVT
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BU of 4wvt by Molmil
Crystal structure of XIAP-BIR2 domain complexed with ligand bound
分子名称: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, ZINC ION
著者Pokross, M.E.
登録日2014-11-07
公開日2015-03-04
最終更新日2015-04-08
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
4WVU
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BU of 4wvu by Molmil
CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND
分子名称: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ...
著者Pokross, M.E.
登録日2014-11-07
公開日2015-03-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
4WVS
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BU of 4wvs by Molmil
Crystal structure of XIAP-BIR2 domain complexed with (S)-3-(4-methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(methylamino)propanamido)pent-4-ynoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid
分子名称: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ...
著者Pokross, M.E.
登録日2014-11-07
公開日2015-05-06
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
4YES
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BU of 4yes by Molmil
Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin, ...
著者Orth, P.
登録日2015-02-24
公開日2015-06-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Improved Stability of Proline-Derived Direct Thrombin Inhibitors through Hydroxyl to Heterocycle Replacement.
Acs Med.Chem.Lett., 6, 2015
4CCU
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BU of 4ccu by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
分子名称: 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
登録日2013-10-28
公開日2014-01-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CD0
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BU of 4cd0 by Molmil
Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol
分子名称: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
登録日2013-10-29
公開日2014-01-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4CCB
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BU of 4ccb by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine
分子名称: 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
登録日2013-10-21
公開日2014-01-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
7CL1
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BU of 7cl1 by Molmil
Human SIRT6 in complex with allosteric activator MDL-801 (3.2A)
分子名称: 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Song, K, Zhang, J.
登録日2020-07-20
公開日2021-02-24
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Reply to: Binding site for MDL-801 on SIRT6.
Nat.Chem.Biol., 17, 2021
7CL0
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BU of 7cl0 by Molmil
Crystal structure of human SIRT6
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ...
著者Song, K, Zhang, J.
登録日2020-07-20
公開日2021-02-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Reply to: Binding site for MDL-801 on SIRT6.
Nat.Chem.Biol., 17, 2021
2YFX
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BU of 2yfx by Molmil
Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2011-04-08
公開日2011-05-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
2YHV
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BU of 2yhv by Molmil
Structure of L1196M Mutant Anaplastic Lymphoma Kinase
分子名称: ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2011-05-06
公開日2011-05-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
7MJ9
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BU of 7mj9 by Molmil
HLA-A*02:01 bound to Neuroblastoma Derived mutant IGFBPL1 peptide
分子名称: Beta-2-microglobulin, Insulin-like growth factor-binding protein-like 1 altered peptide, MHC class I antigen
著者Toor, J.S, Tripathi, S.M, Truong, H.V, Yarmarkovich, M, Maris, J.M, Sgourakis, N.G.
登録日2021-04-19
公開日2021-08-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Cross-HLA targeting of intracellular oncoproteins with peptide-centric CARs.
Nature, 599, 2021
7MJ6
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BU of 7mj6 by Molmil
HLA-A*02:01 bound to Neuroblastoma Derived IGFBPL1 peptide
分子名称: Beta-2-microglobulin, GLYCEROL, Insulin-like growth factor-binding protein-like 1 peptide, ...
著者Toor, J.S, Tripathi, S.M, Truong, H.V, Yarmarkovich, M, Maris, J.M, Sgourakis, N.G.
登録日2021-04-19
公開日2021-08-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Cross-HLA targeting of intracellular oncoproteins with peptide-centric CARs.
Nature, 599, 2021
7MJ8
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BU of 7mj8 by Molmil
HLA-A*02:01 bound to Neuroblastoma Derived IGFBPL1 peptide
分子名称: Beta-2-microglobulin, GLYCEROL, Insulin-like growth factor-binding protein-like 1 peptide, ...
著者Toor, J.S, Tripathi, S.M, Truong, H.V, Yarmarkovich, M, Maris, J.M, Sgourakis, N.G.
登録日2021-04-19
公開日2021-08-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Cross-HLA targeting of intracellular oncoproteins with peptide-centric CARs.
Nature, 599, 2021
7MJ7
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BU of 7mj7 by Molmil
HLA-A*02:01 bound to Neuroblastoma Derived IGFBPL1 peptide
分子名称: Beta-2-microglobulin, GLYCEROL, Insulin-like growth factor-binding protein-like 1 peptide, ...
著者Toor, J.S, Tripathi, S.M, Truong, H.V, Yarmarkovich, M, Maris, J.M, Sgourakis, N.G.
登録日2021-04-19
公開日2021-08-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Cross-HLA targeting of intracellular oncoproteins with peptide-centric CARs.
Nature, 599, 2021
7MJA
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BU of 7mja by Molmil
HLA-A*24:02 bound to Neuroblastoma derived PHOX2B peptide
分子名称: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ...
著者Toor, J.S, Tripathi, S.M, Truong, H.V, Yarmarkovich, M, Maris, J.M, Sgourakis, N.G.
登録日2021-04-19
公開日2021-08-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Cross-HLA targeting of intracellular oncoproteins with peptide-centric CARs.
Nature, 599, 2021
2WGJ
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BU of 2wgj by Molmil
X-ray Structure of PF-02341066 bound to the kinase domain of c-Met
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Tran-Dube, M, Cui, J.J, Mroczkowski, B.
登録日2009-04-20
公開日2009-06-02
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
2WKM
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BU of 2wkm by Molmil
X-ray Structure of PHA-00665752 bound to the kinase domain of c-Met
分子名称: (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBONYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2009-06-15
公開日2010-08-25
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
3ISP
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BU of 3isp by Molmil
Crystal structure of ArgP from Mycobacterium tuberculosis
分子名称: HTH-type transcriptional regulator Rv1985c/MT2039
著者Zhou, X, Lou, Z, Sheng, F, Bartlam, M, Wang, H, Rao, Z.
登録日2009-08-27
公開日2010-02-16
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal Structure of ArgP from Mycobacterium tuberculosis Confirms Two Distinct Conformations of Full-length LysR Transcriptional Regulators and Reveals Its Function in DNA Binding and Transcriptional Regulation.
J.Mol.Biol., 2009
5HG9
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BU of 5hg9 by Molmil
EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
分子名称: 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S.
登録日2016-01-08
公開日2016-02-03
最終更新日2016-03-23
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG8
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BU of 5hg8 by Molmil
EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide
分子名称: Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ...
著者Gajiwala, K.S.
登録日2016-01-08
公開日2016-02-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG7
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BU of 5hg7 by Molmil
EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988)
分子名称: 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION
著者Gajiwala, K.S.
登録日2016-01-08
公開日2016-01-27
最終更新日2016-03-23
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG5
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EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
分子名称: Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ...
著者Gajiwala, K.S.
登録日2016-01-08
公開日2016-02-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
4ANL
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Structure of G1269A Mutant Anaplastic Lymphoma Kinase
分子名称: ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2012-03-20
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4ANQ
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Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2012-03-21
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014

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