8JRP
 
 | | Structure of E6AP-E6 complex in Att3 state | | Descriptor: | Protein E6, Ubiquitin-protein ligase E3A, ZINC ION | | Authors: | Wang, Z, Yu, X. | | Deposit date: | 2023-06-17 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Structural insights into the functional mechanism of the ubiquitin ligase E6AP.
Nat Commun, 15, 2024
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8JRO
 | | Structure of E6AP-E6 complex in Att2 state | | Descriptor: | Protein E6, Ubiquitin-protein ligase E3A, ZINC ION | | Authors: | Wang, Z, Yu, X. | | Deposit date: | 2023-06-17 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | Structural insights into the functional mechanism of the ubiquitin ligase E6AP.
Nat Commun, 15, 2024
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8JRR
 | | Structure of E6AP-E6 complex in Det2 state | | Descriptor: | Protein E6, Ubiquitin-protein ligase E3A, ZINC ION | | Authors: | Wang, Z, Yu, X. | | Deposit date: | 2023-06-17 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.35 Å) | | Cite: | Structural insights into the functional mechanism of the ubiquitin ligase E6AP.
Nat Commun, 15, 2024
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8JRN
 | | Structure of E6AP-E6 complex in Att1 state | | Descriptor: | Protein E6, Ubiquitin-protein ligase E3A, ZINC ION | | Authors: | Wang, Z, Yu, X. | | Deposit date: | 2023-06-17 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural insights into the functional mechanism of the ubiquitin ligase E6AP.
Nat Commun, 15, 2024
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4I6H
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4I6B
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4I6F
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6D39
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1XNX
 | | Crystal structure of constitutive androstane receptor | | Descriptor: | 16,17-ANDROSTENE-3-OL, constitutive androstane receptor | | Authors: | Fernandez, E. | | Deposit date: | 2004-10-05 | | Release date: | 2005-01-04 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the murine constitutive androstane receptor complexed to androstenol; a molecular basis for inverse agonism
Mol.Cell, 16, 2004
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6D38
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4I5P
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.738 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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4LX4
 | | Crystal Structure Determination of Pseudomonas stutzeri endoglucanase Cel5A using a Twinned Data Set | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endoglucanase(Endo-1,4-beta-glucanase)protein | | Authors: | Dutoit, R, Delsaute, M, Berlemont, R, Van Elder, D, Galleni, M, Bauvois, C. | | Deposit date: | 2013-07-29 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.556 Å) | | Cite: | Crystal structure determination of Pseudomonas stutzeri A1501 endoglucanase Cel5A: the search for a molecular basis for glycosynthesis in GH5_5 enzymes.
Acta Crystallogr D Struct Biol, 75, 2019
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8UHO
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-09 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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8UIF
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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8UIA
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3NSH
 | | BACE-1 in complex with ELN475957 | | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | | Deposit date: | 2010-07-01 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20, 2010
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3OY1
 | | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | | Descriptor: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | | Deposit date: | 2010-09-22 | | Release date: | 2011-08-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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4W63
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Pesaresi, A, Samez, S, Lamba, D. | | Deposit date: | 2014-08-20 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
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7JXH
 | | HER2 in complex with JBJ-08-178-01 | | Descriptor: | (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | A Novel HER2-Selective Kinase Inhibitor Is Effective in HER2 Mutant and Amplified Non-Small Cell Lung Cancer.
Cancer Res., 82, 2022
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6Y91
 | | Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH | | Descriptor: | Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | | Deposit date: | 2020-03-06 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
Commun Biol, 4, 2021
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6R8G
 | | Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with 4-(3,4-difluorophenyl)thiazol-2-amine | | Descriptor: | 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine, Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | | Deposit date: | 2019-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Fragment-Based Approach Identifies an Allosteric Pocket that Impacts Malate Dehydrogenase Activity
Commun Biol, 2021
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6R1R
 | | RIBONUCLEOTIDE REDUCTASE E441D MUTANT R1 PROTEIN FROM ESCHERICHIA COLI | | Descriptor: | RIBONUCLEOTIDE REDUCTASE R1 PROTEIN, RIBONUCLEOTIDE REDUCTASE R2 PROTEIN | | Authors: | Eriksson, M, Eklund, H. | | Deposit date: | 1997-09-17 | | Release date: | 1998-03-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A new mechanism-based radical intermediate in a mutant R1 protein affecting the catalytically essential Glu441 in Escherichia coli ribonucleotide reductase.
J.Biol.Chem., 272, 1997
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6S69
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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6S64
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid, MYRISTIC ACID, PALMITIC ACID, ... | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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6S6J
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | MYRISTIC ACID, Transcriptional enhancer factor TEF-4, ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-03 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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