3UUF
| Crystal structure of mono- and diacylglycerol lipase from Malassezia globosa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LIP1, secretory lipase (Family 3), ... | Authors: | Xu, T, Xu, J, Hou, S, Liu, J. | Deposit date: | 2011-11-28 | Release date: | 2012-04-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of a mono- and diacylglycerol lipase from Malassezia globosa reveals a novel lid conformation and insights into the substrate specificity. J.Struct.Biol., 178, 2012
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7M8K
| Cryo-EM structure of Brazil (P.1) SARS-CoV-2 spike glycoprotein variant in the prefusion state (1 RBD up) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Casner, R.G, Cerutti, G, Shapiro, L, Ho, D.D. | Deposit date: | 2021-03-29 | Release date: | 2021-05-05 | Last modified: | 2021-05-26 | Method: | ELECTRON MICROSCOPY | Cite: | Increased resistance of SARS-CoV-2 variant P.1 to antibody neutralization. Cell Host Microbe, 29, 2021
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3UUE
| Crystal structure of mono- and diacylglycerol lipase from Malassezia globosa | Descriptor: | CHLORIDE ION, GLYCEROL, LIP1, ... | Authors: | Xu, T, Xu, J, Hou, S, Liu, J. | Deposit date: | 2011-11-28 | Release date: | 2012-04-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure of a mono- and diacylglycerol lipase from Malassezia globosa reveals a novel lid conformation and insights into the substrate specificity. J.Struct.Biol., 178, 2012
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8GOU
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH003 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH003 Fab heavy chain, ... | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | Deposit date: | 2022-08-25 | Release date: | 2023-06-28 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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6JV3
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6JV5
| Crystal structure of 5-methylcytosine containing decamer dsDNA | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*(5CM)P*GP*CP*TP*GP*G)-3') | Authors: | Zhang, L, Wang, Y.X. | Deposit date: | 2019-04-15 | Release date: | 2019-07-31 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.401 Å) | Cite: | Thymine DNA glycosylase recognizes the geometry alteration of minor grooves induced by 5-formylcytosine and 5-carboxylcytosine. Chem Sci, 10, 2019
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2P1W
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3CVR
| Crystal structure of the full length IpaH3 | Descriptor: | Invasion plasmid antigen | Authors: | Zhu, Y, Shao, F. | Deposit date: | 2008-04-19 | Release date: | 2008-11-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of a Shigella effector reveals a new class of ubiquitin ligases Nat.Struct.Mol.Biol., 15, 2008
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8UN5
| KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) | Descriptor: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ... | Authors: | Ultsch, M.H. | Deposit date: | 2023-10-18 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8UN3
| KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | Authors: | Ultsch, M.H. | Deposit date: | 2023-10-18 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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4LQY
| Crystal Structure of Human ENPP4 with AMP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | Authors: | Albright, R.A, Braddock, D.T. | Deposit date: | 2013-07-19 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Molecular basis of purinergic signal metabolism by ectonucleotide pyrophosphatase/phosphodiesterases 4 and 1 and implications in stroke. J.Biol.Chem., 289, 2014
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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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3L0I
| Complex structure of SidM/DrrA with the wild type Rab1 | Descriptor: | CHLORIDE ION, DrrA, Ras-related protein Rab-1A, ... | Authors: | Zhu, Y, Shao, F. | Deposit date: | 2009-12-10 | Release date: | 2009-12-22 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural mechanism of host Rab1 activation by the bifunctional Legionella type IV effector SidM/DrrA Proc.Natl.Acad.Sci.USA, 107, 2010
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8UN4
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3L0M
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4LR2
| Crystal Structure of Human ENPP4 (apo) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Bis(5'-adenosyl)-triphosphatase ENPP4, ... | Authors: | Albright, R.A, Braddock, D.T. | Deposit date: | 2013-07-19 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Molecular basis of purinergic signal metabolism by ectonucleotide pyrophosphatase/phosphodiesterases 4 and 1 and implications in stroke. J.Biol.Chem., 289, 2014
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2Q8Y
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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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5UOO
| BRD4 bromodomain 2 in complex with CD161 | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2017-02-01 | Release date: | 2017-05-17 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J. Med. Chem., 60, 2017
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5UG9
| 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-(propan-2-yl)-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: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (1.33 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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5UGA
| Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | Descriptor: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 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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5UGB
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5VFI
| Bruton's tyrosine kinase (BTK) with GDC-0853 | Descriptor: | 1,2-ETHANEDIOL, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, SULFATE ION, ... | Authors: | Steinbacher, S, Eigenbrot, C. | Deposit date: | 2017-04-07 | Release date: | 2018-02-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development. J. Med. Chem., 61, 2018
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4Z93
| BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | Descriptor: | 1,2-ETHANEDIOL, 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2015-04-09 | Release date: | 2015-07-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. J.Med.Chem., 58, 2015
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8SQO
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