6LA3
 
 | | Cryo-EM structure of full echovirus 11 particle at pH 7.4 | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | Authors: | Liu, S, Gao, F.G. | | Deposit date: | 2019-11-11 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.32 Å) | | Cite: | Molecular and structural basis of Echovirus 11 infection by using the dual-receptor system of CD55 and FcRn.
Chin.Sci.Bull., 2020
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6LA4
 | | Cryo-EM structure of full echovirus 11 particle at pH 5.5 | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | Authors: | Liu, S, Gao, F.G. | | Deposit date: | 2019-11-11 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.34 Å) | | Cite: | Molecular and structural basis of Echovirus 11 infection by using the dual-receptor system of CD55 and FcRn.
Chin.Sci.Bull., 2020
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6TE7
 | | The structure of CYP121 in complex with inhibitor S2 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.50001824 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TE2
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 17 | | Descriptor: | 3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | | Deposit date: | 2019-11-11 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (0.922 Å) | | Cite: | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2.
J.Med.Chem., 63, 2020
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6L9O
 | | Crystal structure of FABP7 apo | | Descriptor: | Fatty acid-binding protein, brain | | Authors: | Wei, P.C, Yin, L. | | Deposit date: | 2019-11-10 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of FABP7 apo
To Be Published
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6TDT
 | | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-11-10 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6UY0
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6L93
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6UXW
 | | SWI/SNF nucleosome complex with ADP-BeFx | | Descriptor: | 601 sequence bottom strand, 601 sequence top strand, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | He, Y, Han, Y. | | Deposit date: | 2019-11-08 | | Release date: | 2020-03-18 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (8.96 Å) | | Cite: | Cryo-EM structure of SWI/SNF complex bound to a nucleosome.
Nature, 579, 2020
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6TDE
 | | Tubulin-inhibitor complex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-08 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.286 Å) | | Cite: | Discovery of dihydrofuranoallocolchicinoids - Highly potent antimitotic agents with low acute toxicity.
Eur.J.Med.Chem., 207, 2020
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6TDA
 | | Structure of SWI/SNF chromatin remodeler RSC bound to a nucleosome | | Descriptor: | Actin-like protein ARP9, Actin-related protein 7, Chromatin structure-remodeling complex protein RSC58, ... | | Authors: | Wagner, F.R, Dienemann, C, Wang, H, Stuetzer, A, Tegunov, D, Urlaub, H, Cramer, P. | | Deposit date: | 2019-11-08 | | Release date: | 2020-03-18 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (15 Å) | | Cite: | Structure of SWI/SNF chromatin remodeller RSC bound to a nucleosome.
Nature, 579, 2020
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6TD3
 | | Structure of DDB1 bound to CR8-engaged CDK12-cyclinK | | Descriptor: | (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cyclin-K, Cyclin-dependent kinase 12, ... | | Authors: | Bunker, R.D, Petzold, G, Kozicka, Z, Thoma, N.H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.46 Å) | | Cite: | The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K.
Nature, 585, 2020
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6L8H
 | | Crystal structure of CYP97C1 | | Descriptor: | Carotene epsilon-monooxygenase, chloroplastic, GLYCEROL, ... | | Authors: | Niu, G, Guo, Q, Liu, L. | | Deposit date: | 2019-11-06 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for plant lutein biosynthesis from alpha-carotene.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6L8O
 | | Crystal structure of the K. lactis Rad5 (Hg-derivative) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA repair protein RAD5, MERCURY (II) ION | | Authors: | Shen, M, Xiang, S. | | Deposit date: | 2019-11-06 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis for the multi-activity factor Rad5 in replication stress tolerance.
Nat Commun, 12, 2021
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6L8N
 | | Crystal structure of the K. lactis Rad5 | | Descriptor: | DNA repair protein RAD5, ZINC ION | | Authors: | Shen, M, Xiang, S. | | Deposit date: | 2019-11-06 | | Release date: | 2020-11-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural basis for the multi-activity factor Rad5 in replication stress tolerance.
Nat Commun, 12, 2021
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6L8J
 | | Crystal structure of CYP97A3 mutant S290D/W300L/S304V in complex with retinal | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Protein LUTEIN DEFICIENT 5, chloroplastic, ... | | Authors: | Niu, G, Guo, Q, Liu, L. | | Deposit date: | 2019-11-06 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Structural basis for plant lutein biosynthesis from alpha-carotene.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6L8I
 | | Crystal structure of CYP97A3 mutant S290D/W300L/S304V | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Protein LUTEIN DEFICIENT 5, chloroplastic | | Authors: | Niu, G, Guo, Q, Liu, L. | | Deposit date: | 2019-11-06 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for plant lutein biosynthesis from alpha-carotene.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6UX2
 | | Crystal structure of ZIKV RdRp in complex with STAT2 | | Descriptor: | Nonstructural Protein 5, SULFATE ION, Signal transducer and activator of transcription 2, ... | | Authors: | Wang, B, Song, J. | | Deposit date: | 2019-11-06 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structural basis for STAT2 suppression by flavivirus NS5.
Nat.Struct.Mol.Biol., 27, 2020
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6UX0
 | | Isavuconazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile, FE (III) ION, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-06 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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6TCU
 | | Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 | | Descriptor: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta | | Authors: | Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model.
Acs Med.Chem.Lett., 11, 2020
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6UWP
 | | BACE-1 in complex with compound #32 | | Descriptor: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UWV
 | | BACE-1 in complex with compound #34 | | Descriptor: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Stout, S.L. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UWY
 | | DYRK1A bound to a harmine derivative | | Descriptor: | 4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, TETRAETHYLENE GLYCOL | | Authors: | Khamrui, S, Lazarus, M.B. | | Deposit date: | 2019-11-05 | | Release date: | 2020-02-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human beta-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor.
J.Med.Chem., 63, 2020
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6UWC
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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6UWB
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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