3G49
 
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5U8F
 | | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | | Descriptor: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | | Authors: | Jakob, C.G, Zhu, H. | | Deposit date: | 2016-12-14 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.343 Å) | | Cite: | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
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5UG8
 | | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | | Authors: | Gajiwala, K.S, Ferre, R.A. | | Deposit date: | 2017-01-07 | | Release date: | 2017-03-22 | | Last modified: | 2017-04-26 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
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5U69
 | | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine | | Descriptor: | (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | | Authors: | Jakob, C.G, Zhu, H. | | Deposit date: | 2016-12-07 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
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5YX2
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3FZL
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, BAG family molecular chaperone regulator 1, ... | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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5EQY
 | | Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65) | | Descriptor: | 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, Choline kinase alpha | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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2BDJ
 | | Src kinase in complex with inhibitor AP23464 | | Descriptor: | 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Dalgarno, D, Stehle, T, Schelling, P, Narula, S, Sawyer, T. | | Deposit date: | 2005-10-20 | | Release date: | 2006-10-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds.
Chem.Biol.Drug Des., 67, 2006
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3FZM
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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6K8I
 | | Crystal structure of Arabidopsis thaliana CRY2 | | Descriptor: | Cryptochrome-2, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Ma, L, Wang, X, Guan, Z, Yin, P. | | Deposit date: | 2019-06-12 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.697 Å) | | Cite: | Structural insights into BIC-mediated inactivation of Arabidopsis cryptochrome 2.
Nat.Struct.Mol.Biol., 27, 2020
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5VAL
 | | BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide | | Descriptor: | N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | 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
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5EQP
 | | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) | | Descriptor: | 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline, Choline kinase alpha | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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5UGC
 | | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S, Ferre, R.A. | | Deposit date: | 2017-01-08 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
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7C7J
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7C7I
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6K8K
 | | Crystal structure of Arabidopsis thaliana BIC2-CRY2 complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Cryptochrome-2, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Wang, X, Ma, L, Guan, Z, Yin, P. | | Deposit date: | 2019-06-12 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into BIC-mediated inactivation of Arabidopsis cryptochrome 2.
Nat.Struct.Mol.Biol., 27, 2020
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7DWC
 | | Bacteroides thetaiotaomicron VPI5482 BTAxe1 | | Descriptor: | Xylanase | | Authors: | Wang, L.Y, Wang, Y.L, Xin, F.J, Sun, L.C. | | Deposit date: | 2021-01-17 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Rational Design for Broadened Substrate Specificity and Enhanced Activity of a Novel Acetyl Xylan Esterase from Bacteroides thetaiotaomicron.
J.Agric.Food Chem., 69, 2021
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7FAX
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8X82
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8X83
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8X84
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7V61
 | | ACE2 -Targeting Monoclonal Antibody as Potent and Broad-Spectrum Coronavirus Blocker | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3E8, ... | | Authors: | Yan, R.H, Zhang, Y.Y, Li, Y.N, Zhou, Q. | | Deposit date: | 2021-08-18 | | Release date: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | ACE2-targeting monoclonal antibody as potent and broad-spectrum coronavirus blocker.
Signal Transduct Target Ther, 6, 2021
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8DIQ
 | | Tubulin-RB3_SLD-TTL in complex with SB226 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-06-29 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | SB226, an inhibitor of tubulin polymerization, inhibits paclitaxel-resistant melanoma growth and spontaneous metastasis.
Cancer Lett., 555, 2022
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8JM9
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8JMI
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