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5IJ7
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BU of 5ij7 by Molmil
Structure of Hs/AcPRC2 in complex with a pyridone inhibitor
Descriptor: 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ...
Authors:Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W.
Deposit date:2016-03-01
Release date:2016-05-04
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.
Nat Commun, 7, 2016
5IJ8
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BU of 5ij8 by Molmil
Structure of the primary oncogenic mutant Y641N Hs/AcPRC2 in complex with a pyridone inhibitor
Descriptor: 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ...
Authors:Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W.
Deposit date:2016-03-01
Release date:2016-05-04
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.
Nat Commun, 7, 2016
4UXL
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BU of 4uxl by Molmil
Structure of Human ROS1 Kinase Domain in Complex with PF-06463922
Descriptor: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2014-08-25
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Pf-06463922 is a Potent and Selective Next-Generation Ros1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant Ros1 Mutations.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W2R
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BU of 4w2r by Molmil
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Descriptor: 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ...
Authors:Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E.
Deposit date:2017-09-25
Release date:2017-12-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
6B3W
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BU of 6b3w by Molmil
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Descriptor: 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ...
Authors:Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E.
Deposit date:2017-09-25
Release date:2017-12-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
3ZBF
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BU of 3zbf by Molmil
Structure of Human ROS1 Kinase Domain in Complex with Crizotinib
Descriptor: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2012-11-08
Release date:2013-06-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Acquired Resistance to Crizotinib from a Mutation in Cd74-Ros1
N.Engl.J.Med., 368, 2013
6CDT
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BU of 6cdt by Molmil
Structure of Human Anaplastic Lymphoma Kinase Domain
Descriptor: ALK tyrosine kinase receptor
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2018-02-09
Release date:2019-02-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Reviving B-Factors: Activating ALK Mutations Increase Protein Dynamics of the Unphosphorylated Kinase.
ACS Med Chem Lett, 9, 2018
5KZ0
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BU of 5kz0 by Molmil
Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide
Descriptor: 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide, ALK tyrosine kinase receptor
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2016-07-22
Release date:2016-08-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
3BJI
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BU of 3bji by Molmil
Structural Basis of Promiscuous Guanine Nucleotide Exchange by the T-Cell Essential Vav1
Descriptor: Proto-oncogene vav, Ras-related C3 botulinum toxin substrate 1 precursor, ZINC ION
Authors:Chrencik, J.E, Brooun, A, Kuhn, P, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2007-12-04
Release date:2008-07-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis of guanine nucleotide exchange mediated by the T-cell essential Vav1.
J.Mol.Biol., 380, 2008
4H6J
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BU of 4h6j by Molmil
Identification of Cys 255 in HIF-1 as a novel site for development of covalent inhibitors of HIF-1 /ARNT PasB domain protein-protein interaction.
Descriptor: ARYL HYDROCARBON NUCLEAR TRANSLOCATOR, HYPOXIA INDUCIBLE FACTOR 1-ALPHA
Authors:Cardoso, R, Love, R.A, Nilsson, C, Bergqvist, S, Nowlin, D, Yan, J, Liu, K, Zhu, J, Chen, P, Deng, Y.-L, Dyson, H.J, Greig, M.J, Brooun, A.
Deposit date:2012-09-19
Release date:2012-12-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Identification of Cys255 in HIF-1 alpha as a novel site for development of covalent inhibitors of HIF-1 alpha /ARNT PasB domain protein-protein interaction.
Protein Sci., 21, 2012
2QBX
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BU of 2qbx by Molmil
EphB2/SNEW Antagonistic Peptide Complex
Descriptor: Ephrin type-B receptor 2, SULFATE ION, antagonistic peptide
Authors:Chrencik, J.E, Brooun, A, Recht, M.I, Nicola, G, Pasquale, E.B, Kuhn, P, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2007-06-18
Release date:2007-11-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition.
J.Biol.Chem., 282, 2007
2FYG
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BU of 2fyg by Molmil
Crystal structure of NSP10 from Sars coronavirus
Descriptor: GLYCEROL, Replicase polyprotein 1ab, ZINC ION
Authors:Joseph, J.S, Saikatendu, K.S, Subramanian, V, Neuman, B.W, Brooun, A, Griffith, M, Moy, K, Yadav, M.K, Velasquez, J, Buchmeier, M.J, Stevens, R.C, Kuhn, P.
Deposit date:2006-02-07
Release date:2006-08-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of nonstructural protein 10 from the severe acute respiratory syndrome coronavirus reveals a novel fold with two zinc-binding motifs.
J.Virol., 80, 2006
2HLE
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BU of 2hle by Molmil
Structural and biophysical characterization of the EPHB4-EPHRINB2 protein protein interaction and receptor specificity.
Descriptor: Ephrin type-B receptor 4, Ephrin-B2
Authors:Chrencik, J.E, Brooun, A, Kuhn, P, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2006-07-06
Release date:2006-08-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural and Biophysical Characterization of the EphB4-EphrinB2 Protein-Protein Interaction and Receptor Specificity.
J.Biol.Chem., 281, 2006
5AAC
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BU of 5aac by Molmil
Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib
Descriptor: 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
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AA9
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BU of 5aa9 by Molmil
Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).
Descriptor: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AAA
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BU of 5aaa by Molmil
Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib
Descriptor: 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
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AA8
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BU of 5aa8 by Molmil
Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).
Descriptor: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5AAB
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BU of 5aab by Molmil
Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib
Descriptor: 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
Authors:McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
Deposit date:2015-07-23
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
5A9U
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BU of 5a9u by Molmil
Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).
Descriptor: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR
Authors:McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A.
Deposit date:2015-07-22
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
7MXA
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BU of 7mxa by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06855800
Descriptor: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.713 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MX7
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BU of 7mx7 by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06939999
Descriptor: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXC
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BU of 7mxc by Molmil
PRMT5:MEP50 complexed with adenosine
Descriptor: ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXN
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BU of 7mxn by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999
Descriptor: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXG
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BU of 7mxg by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800
Descriptor: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.395 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7K6O
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BU of 7k6o by Molmil
Crystal structure of PI3Kalpha inhibitor 10-5429
Descriptor: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
Deposit date:2020-09-21
Release date:2021-01-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.738 Å)
Cite:Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021

 

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