7P3G
| EED in complex with compound 4 | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine, Polycomb protein EED | Authors: | Read, J.A. | Deposit date: | 2021-07-07 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem., 64, 2021
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3IPY
| X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | Descriptor: | 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine, D-MALATE, Deoxycytidine kinase | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | Deposit date: | 2009-08-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3IPX
| X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor | Descriptor: | 2'-deoxy-5-fluorocytidine, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | Deposit date: | 2009-08-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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6SK2
| HsNMT1 in complex with both MyrCoA and Acetylated-GKSFSKPR peptide reveals N-terminal Lysine Myristoylation | Descriptor: | Apoptosis-inducing factor 3, COENZYME A, GLYCEROL, ... | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | Deposit date: | 2019-08-14 | Release date: | 2020-03-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.90000653 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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6SKJ
| DeltaC2 C-terminal truncation of HsNMT1 in complex with MyrCoA and GNCFSKPR substrates | Descriptor: | Apoptosis-inducing factor 3, COENZYME A, GLYCEROL, ... | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | Deposit date: | 2019-08-15 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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6SK8
| DeltaC3 C-terminal truncation of HsNMT1 in complex with MyrCoA and GDCFSKPR substrates | Descriptor: | Apoptosis-inducing factor 3, CHLORIDE ION, GLYCEROL, ... | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | Deposit date: | 2019-08-14 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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6SJZ
| HsNMT1 in complex with both MyrCoA and Acetylated-GNCFSKPR substrates | Descriptor: | Apoptosis-inducing factor 3, CHLORIDE ION, GLYCEROL, ... | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | Deposit date: | 2019-08-14 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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6SK3
| C-terminal HsNMT1 deltaC3 truncation in complex with both MyrCoA and GNCFSKPR substrates | Descriptor: | Apoptosis-inducing factor 3, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | Deposit date: | 2019-08-14 | Release date: | 2020-03-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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6EHJ
| Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and peptide bound | Descriptor: | ASPARAGINE, COENZYME A, GLYCEROL, ... | Authors: | Perez-Dorado, I, Ritzefeld, M, Tate, E.W. | Deposit date: | 2017-09-13 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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7RCM
| Crystal Structure of ADP-bound Galactokinase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, Galactokinase, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-07-07 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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7RCL
| Crystal Structure of ADP-bound Galactokinase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Galactokinase, MAGNESIUM ION, ... | Authors: | Whitby, F.G, Hall, M.D. | Deposit date: | 2021-07-07 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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7S4C
| Crystal Structure of Inhibitor-bound Galactokinase | Descriptor: | 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid, Galactokinase, PHOSPHATE ION, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-09-08 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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7S49
| Crystal Structure of Inhibitor-bound Galactokinase | Descriptor: | (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one, Galactokinase, PHOSPHATE ION, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-09-08 | Release date: | 2021-09-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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6QRM
| HsNMT1 in complex with both MyrCoA and GNCFSKRRAA substrates | Descriptor: | Apoptosis-inducing factor 3, CHLORIDE ION, COENZYME A, ... | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | Deposit date: | 2019-02-19 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation. Nat Commun, 11, 2020
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5K7G
| IRAK4 in complex with AZ3862 | Descriptor: | (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-26 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K72
| IRAK4 in complex with Compound 21 | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K76
| IRAK4 in complex with Compound 28 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K7I
| IRAK4 in complex with AZ3864 | Descriptor: | (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-26 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K75
| IRAK4 in complex with Compound 1 | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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4BB4
| ephB4 kinase domain inhibitor complex | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L. | Deposit date: | 2012-09-19 | Release date: | 2013-02-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf V600E Selective Kinase Inhibitors. J.Med.Chem., 56, 2013
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8HF2
| Cryo-EM structure of WeiTsing | Descriptor: | PRA1 family protein | Authors: | Qin, L, Tang, L.H, Chen, Y.H. | Deposit date: | 2022-11-09 | Release date: | 2023-06-21 | Method: | ELECTRON MICROSCOPY (4.14 Å) | Cite: | WeiTsing, a pericycle-expressed ion channel, safeguards the stele to confer clubroot resistance. Cell, 186, 2023
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3T3P
| A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhu, J, Zhu, J, Springer, T.A. | Deposit date: | 2011-07-25 | Release date: | 2012-03-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS Sci Transl Med, 4, 2012
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3T3M
| A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhu, J, Zhu, J, Springer, T.A. | Deposit date: | 2011-07-25 | Release date: | 2012-03-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS Sci Transl Med, 4, 2012
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6YVI
| EED in complex with a cyano-benzofuran | Descriptor: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile, CALCIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg.Med.Chem.Lett., 39, 2021
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6YVJ
| EED in complex with a triazolopyrimidine | Descriptor: | GLYCEROL, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg.Med.Chem.Lett., 39, 2021
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