4DOM
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4DI2
| Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | Descriptor: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-01-30 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors. J.Med.Chem., 55, 2012
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3LON
| HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | Authors: | Prongay, A.J. | Deposit date: | 2010-02-04 | Release date: | 2011-01-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor To be Published
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4FRK
| Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | Descriptor: | (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FRJ
| Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l | Descriptor: | (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FRI
| Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | Descriptor: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FS4
| Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Stamford, A. | Deposit date: | 2012-06-26 | Release date: | 2012-10-10 | Last modified: | 2014-07-23 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase. ACS Med Chem Lett, 3, 2012
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7T6B
| Structure of S1PR2-heterotrimeric G13 signaling complex | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Li, X, Chen, H. | Deposit date: | 2021-12-13 | Release date: | 2022-04-06 | Last modified: | 2022-06-29 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structure of S1PR2-heterotrimeric G 13 signaling complex. Sci Adv, 8, 2022
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6K15
| RSC substrate-recruitment module | Descriptor: | Chromatin structure-remodeling complex protein RSC3, Chromatin structure-remodeling complex protein RSC30, Chromatin structure-remodeling complex protein RSC58, ... | Authors: | Ye, Y.P, Wu, H, Chen, K.J, Verma, N, Cairns, B, Gao, N, Chen, Z.C. | Deposit date: | 2019-05-09 | Release date: | 2019-11-13 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure of the RSC complex bound to the nucleosome. Science, 366, 2019
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8H8I
| Triterpenoid saponin acetyltransferase, AmAT7-3 | Descriptor: | AmAT7-3, Astragaloside IV | Authors: | Wang, L.L. | Deposit date: | 2022-10-22 | Release date: | 2023-09-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Characterization and structure-based protein engineering of a regiospecific saponin acetyltransferase from Astragalus membranaceus. Nat Commun, 14, 2023
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8HBT
| AmAT7-3 mutant A310G | Descriptor: | AmAT7-3-A310G, Astragaloside IV | Authors: | Wang, L.L. | Deposit date: | 2022-10-31 | Release date: | 2023-09-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Characterization and structure-based protein engineering of a regiospecific saponin acetyltransferase from Astragalus membranaceus. Nat Commun, 14, 2023
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6KW3
| The ClassA RSC-Nucleosome Complex | Descriptor: | Actin-like protein ARP9, Actin-related protein 7, Chromatin structure-remodeling complex protein RSC3, ... | Authors: | Ye, Y.P, Wu, H, Chen, K.J, Verma, N, Cairns, B, Gao, N, Chen, Z.C. | Deposit date: | 2019-09-05 | Release date: | 2019-11-13 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (7.13 Å) | Cite: | Structure of the RSC complex bound to the nucleosome. Science, 366, 2019
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6KW4
| The ClassB RSC-Nucleosome Complex | Descriptor: | Actin-like protein ARP9, Actin-related protein 7, Chromatin structure-remodeling complex protein RSC3, ... | Authors: | Ye, Y.P, Wu, H, Chen, K.J, Verma, N, Cairns, B, Gao, N, Chen, Z.C. | Deposit date: | 2019-09-06 | Release date: | 2019-11-13 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (7.55 Å) | Cite: | Structure of the RSC complex bound to the nucleosome. Science, 366, 2019
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7EPU
| Crystal structure of HsALC1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chromodomain-helicase-DNA-binding protein 1-like, MAGNESIUM ION, ... | Authors: | Wang, L, Chen, K.J. | Deposit date: | 2021-04-27 | Release date: | 2021-07-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural basis of ALC1/CHD1L autoinhibition and the mechanism of activation by the nucleosome. Nat Commun, 12, 2021
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2EW7
| Crystal Structure of Helicobacter Pylori peptide deformylase | Descriptor: | COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2EW6
| Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2EW5
| Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | Descriptor: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase | Authors: | Cai, J. | Deposit date: | 2005-11-02 | Release date: | 2006-10-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
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2A4R
| HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | Descriptor: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | Authors: | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | Deposit date: | 2005-06-29 | Release date: | 2006-07-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency. Bioorg.Med.Chem.Lett., 15, 2005
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7VD4
| Crystal structure of BPTF-BRD with ligand TP248 bound | Descriptor: | 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | Authors: | Lu, T, Lu, H.B. | Deposit date: | 2021-09-06 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85659146 Å) | Cite: | Discovery of a highly potent CECR2 bromodomain inhibitor with 7H-pyrrolo[2,3-d] pyrimidine scaffold. Bioorg.Chem., 123, 2022
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2GLP
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with compound 1 | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, CHLORIDE ION, ... | Authors: | Zhang, L, Liu, W, Shen, X, Jiang, H. | Deposit date: | 2006-04-05 | Release date: | 2007-03-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ). J.Biol.Chem., 283, 2008
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2GLV
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) mutant(Y100A) from Helicobacter pylori | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, CHLORIDE ION | Authors: | Zhang, L, Liu, W, Shen, X, Jiang, H. | Deposit date: | 2006-04-05 | Release date: | 2007-03-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ). J.Biol.Chem., 283, 2008
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2GLL
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, CHLORIDE ION | Authors: | Zhang, L, Liu, W, Shen, X, Jiang, H. | Deposit date: | 2006-04-05 | Release date: | 2007-03-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ). J.Biol.Chem., 283, 2008
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2GLM
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with Compound 2 | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID, BENZAMIDINE, ... | Authors: | Zhang, L, Liu, W, Shen, X, Jiang, H. | Deposit date: | 2006-04-05 | Release date: | 2007-03-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ). J.Biol.Chem., 283, 2008
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7CWO
| SARS-CoV-2 spike protein RBD and P17 fab complex | Descriptor: | Spike glycoprotein, heavy chain of P17 Fab, light chain of P17 Fab | Authors: | Wang, X, Wang, N. | Deposit date: | 2020-08-29 | Release date: | 2020-12-16 | Last modified: | 2021-01-13 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Rational development of a human antibody cocktail that deploys multiple functions to confer Pan-SARS-CoVs protection. Cell Res., 31, 2021
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7CWL
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