4I0S
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4I0R
| Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide | Descriptor: | N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | Authors: | Kuglstatter, A, Villasenor, A.G. | Deposit date: | 2012-11-19 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors. J.Med.Chem., 56, 2013
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4I0T
| Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide | Descriptor: | N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | Authors: | Kuglstatter, A, Slade, M. | Deposit date: | 2012-11-19 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors. J.Med.Chem., 56, 2013
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4HRA
| Crystal Structure of DOT1L in Complex with EPZ-5676 | Descriptor: | 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Jin, L. | Deposit date: | 2012-10-26 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Potent inhibition of DOT1L as treatment of MLL-fusion leukemia. Blood, 122, 2013
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7LD3
| Cryo-EM structure of the human adenosine A1 receptor-Gi2-protein complex bound to its endogenous agonist and an allosteric ligand | Descriptor: | ADENOSINE, Chimera protein of Muscarinic acetylcholine receptor M4 and Adenosine receptor A1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Draper-Joyce, C.J, Danev, R, Thal, D.M, Christopoulos, A, Glukhova, A. | Deposit date: | 2021-01-12 | Release date: | 2021-09-08 | Last modified: | 2021-10-13 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Positive allosteric mechanisms of adenosine A 1 receptor-mediated analgesia. Nature, 597, 2021
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7LD4
| Cryo-EM structure of the human adenosine A1 receptor-Gi2-protein complex bound to its endogenous agonist | Descriptor: | ADENOSINE, Chimera protein of Muscarinic acetylcholine receptor M4 and Adenosine receptor A1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Draper-Joyce, C.J, Danev, R, Thal, D.M, Christopoulos, A, Glukhova, A. | Deposit date: | 2021-01-12 | Release date: | 2021-09-08 | Last modified: | 2021-10-13 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Positive allosteric mechanisms of adenosine A 1 receptor-mediated analgesia. Nature, 597, 2021
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4X63
| Crystal structure of PRMT5:MEP50 with EPZ015666 and SAH | Descriptor: | Methylosome protein 50, N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide, Protein arginine N-methyltransferase 5, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2014-12-06 | Release date: | 2015-04-22 | Last modified: | 2015-05-27 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | A selective inhibitor of PRMT5 with in vivo and in vitro potency in MCL models. Nat.Chem.Biol., 11, 2015
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7TY3
| Crystal Structure of SETD2 Bound to an Indole-based Inhibitor | Descriptor: | 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETD2, N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, ... | Authors: | Farrow, N.A. | Deposit date: | 2022-02-11 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies. Acs Med.Chem.Lett., 13, 2022
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7TY2
| Crystal Structure of SETD2 Bound to an Indole-based Inhibitor | Descriptor: | Histone-lysine N-methyltransferase SETD2, N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, ... | Authors: | Farrow, N.A. | Deposit date: | 2022-02-11 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies. Acs Med.Chem.Lett., 13, 2022
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4X60
| Crystal structure of PRMT5:MEP50 with EPZ015666 and sinefungin | Descriptor: | GLYCEROL, Methylosome protein 50, N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2014-12-06 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A selective inhibitor of PRMT5 with in vivo and in vitro potency in MCL models. Nat.Chem.Biol., 11, 2015
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4X61
| Crystal structure of PRMT5:MEP50 with EPZ015666 and SAM | Descriptor: | GLYCEROL, Methylosome protein 50, N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2014-12-06 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A selective inhibitor of PRMT5 with in vivo and in vitro potency in MCL models. Nat.Chem.Biol., 11, 2015
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6ARV
| Crystal structure of CARM1 with Compound 2 and SAH | Descriptor: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | Boriack-Sjodin, P.A, Jin, L. | Deposit date: | 2017-08-23 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a CARM1 Inhibitor with Potent In Vitro and In Vivo Activity in Preclinical Models of Multiple Myeloma. Sci Rep, 7, 2017
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6ARJ
| Crystal structure of CARM1 with EPZ022302 and SAH | Descriptor: | GLYCEROL, Histone-arginine methyltransferase CARM1, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Boriack-Sjodin, P.A, Jin, L. | Deposit date: | 2017-08-22 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of a CARM1 Inhibitor with Potent In Vitro and In Vivo Activity in Preclinical Models of Multiple Myeloma. Sci Rep, 7, 2017
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5CCM
| Crystal structure of SMYD3 with SAM and EPZ030456 | Descriptor: | 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2015-07-02 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor. Acs Med.Chem.Lett., 7, 2016
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5CCL
| Crystal structure of SMYD3 with SAM and oxindole compound | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2015-07-02 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor. Acs Med.Chem.Lett., 7, 2016
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4MIB
| Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide) | Descriptor: | DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | Authors: | Harris, S.F, Villasenor, A.G. | Deposit date: | 2013-08-30 | Release date: | 2014-05-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase. J.Med.Chem., 57, 2014
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4MIA
| Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide) | Descriptor: | N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION | Authors: | Harris, S.F, Villasenor, A.G. | Deposit date: | 2013-08-30 | Release date: | 2014-05-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase. J.Med.Chem., 57, 2014
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4MOT
| Structure of Streptococcus pneumonia pare in complex with AZ13072886 | Descriptor: | 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea, Topoisomerase IV subunit B | Authors: | Ogg, D, Boriack-Sjodin, P.A. | Deposit date: | 2013-09-12 | Release date: | 2013-11-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Thiazolopyridone ureas as DNA gyrase B inhibitors: Optimization of antitubercular activity and efficacy. Bioorg.Med.Chem.Lett., 24, 2014
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5U66
| Modified single helix from the B-domain of protein A bound to IgG1 Fc | Descriptor: | IgG1 fc derived from CD4-fc fusion, STAPLED PEPTIDE FROM DOMAIN B OF PROTEIN A, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Ultsch, M.H, Eigenbrot, C. | Deposit date: | 2016-12-07 | Release date: | 2017-05-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix. Protein Eng. Des. Sel., 30, 2017
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5U4Y
| IgG Fc bound to 3 helix of the B-domain from Protein A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IgG1 fc, Immunoglobulin G-binding protein A, ... | Authors: | Ultsch, M.H, Eigenbrot, C. | Deposit date: | 2016-12-06 | Release date: | 2017-05-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4994 Å) | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix. Protein Eng. Des. Sel., 30, 2017
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5DSE
| Crystal Structure of the TTC7B/Hyccin Complex | Descriptor: | Hyccin, Tetratricopeptide repeat protein 7B | Authors: | Wu, X, Baskin, J.M, Reinisch, K.M, De Camilli, P. | Deposit date: | 2015-09-17 | Release date: | 2015-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The leukodystrophy protein FAM126A (hyccin) regulates PtdIns(4)P synthesis at the plasma membrane. Nat.Cell Biol., 18, 2016
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5U52
| 2 helix minimized version of the B-domain from Protein A (Z34C0 bound to IgG1 Fc (monoclinic form) | Descriptor: | IGG1 FC, Mini Z domain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Ultsch, M.H, Eigenbrot, C. | Deposit date: | 2016-12-06 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.942 Å) | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix. Protein Eng. Des. Sel., 30, 2017
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5V37
| Crystal structure of SMYD3 with SAM and EPZ028862 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2017-03-06 | Release date: | 2018-03-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation. Plos One, 13, 2018
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5UZF
| Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A6-DNA structure | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3') | Authors: | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | Deposit date: | 2017-02-26 | Release date: | 2017-04-05 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A. Nucleic Acids Res., 45, 2017
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5UZD
| Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A2-DNA structure | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-3') | Authors: | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | Deposit date: | 2017-02-26 | Release date: | 2017-04-05 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A. Nucleic Acids Res., 45, 2017
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