5Z4Y
 
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5Z50
 | | Crystal structure of PaCysB regulatory domain | | Descriptor: | Cys regulon transcriptional activator, GLYCEROL, SULFATE ION | | Authors: | Yang, C, Liang, H, Gan, J. | | Deposit date: | 2018-01-15 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Molecular insights into the master regulator CysB-mediated bacterial virulence in Pseudomonas aeruginosa.
Mol.Microbiol., 111, 2019
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5Z4Z
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5H25
 | | EED in complex with PRC2 allosteric inhibitor compound 11 | | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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5H19
 | | EED in complex with PRC2 allosteric inhibitor EED162 | | Descriptor: | 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-08 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
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6ACB
 | | Crystal structure of PDE5 in complex with inhibitor LW1805 | | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | | Deposit date: | 2018-07-26 | | Release date: | 2018-09-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension.
J. Med. Chem., 61, 2018
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6A7A
 | | AKR1C1 complexed with new inhibitor with novel scaffold | | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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6PBK
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6Z3Y
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6Z3Z
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4RZV
 | | Crystal structure of the BRAF (R509H) kinase domain monomer bound to Vemurafenib | | Descriptor: | N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Wu, Y, Gavathiotis, E. | | Deposit date: | 2014-12-24 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.994 Å) | | Cite: | An integrated model of RAF inhibitor action predicts
inhibitor activity against oncogenic BRAF signaling
Cancer Cell, 30, 2016
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4RZW
 | | Crystal structure of BRAF (R509H) kinase domain bound to AZ628 | | Descriptor: | 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Wu, Y, Gavathiotis, E. | | Deposit date: | 2014-12-24 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.493 Å) | | Cite: | An integrated model of RAF inhibitor action predicts
inhibitor activity against oncogenic BRAF signaling
Cancer Cell, 30, 2016
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8FY7
 | | SARS-CoV-2 main protease in complex with covalent inhibitor | | Descriptor: | 3C-like proteinase nsp5, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | | Authors: | Fried, W, Chen, X.S. | | Deposit date: | 2023-01-25 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
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8FY6
 | | SARS-CoV-2 main protease in complex with covalent inhibitor | | Descriptor: | (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Fried, W, Chen, X.S. | | Deposit date: | 2023-01-25 | | Release date: | 2023-08-30 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
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3NER
 | | Structure of Human Type B Cytochrome b5 | | Descriptor: | Cytochrome b5 type B, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Terzyan, S, Zhang, C, Rivera, M, Benson, D.B. | | Deposit date: | 2010-06-09 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Accommodating a Non-Conservative Internal Mutation by Water-Mediated Hydrogen-Bonding Between beta-Sheet Strands: A Comparison of Human and Rat Type B (Mitochondrial) Cytochrome b5
Biochemistry, 50, 2011
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6UJG
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published
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6UME
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-09 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published
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6UMD
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-09 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published
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6UMC
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-09 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published
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6UMF
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-09 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published
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5ITA
 | | Crystal Structure of BRAF Kinase Domain Bound to AZ-VEM | | Descriptor: | N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Wu, Y, Gavathiotis, E. | | Deposit date: | 2016-03-16 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An integrated model of RAF inhibitor action predicts inhibitor activity against oncogenic BRAF signaling
Cancer Cell, 30, 2016
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5Y10
 | | SFTSV Gn head domain | | Descriptor: | Membrane glycoprotein polyprotein, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | | Deposit date: | 2017-07-19 | | Release date: | 2017-09-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5Y0Y
 | | RVFV GN-AU | | Descriptor: | GOLD ION, NSmGnGc | | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | | Deposit date: | 2017-07-19 | | Release date: | 2017-09-13 | | Last modified: | 2017-09-20 | | Method: | X-RAY DIFFRACTION (3.398 Å) | | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5Y11
 | | SFTSV GN with neutralizing antibody MAb4-5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MAb 4-5 heavy chain, MAb 4-5 light chain, ... | | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | | Deposit date: | 2017-07-19 | | Release date: | 2017-09-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5Y0W
 | | The structure of RVFV Gn head domain | | Descriptor: | NSmGnGc | | Authors: | Wu, Y, Gao, F, Qi, J.X, Chai, Y, Gao, G.F. | | Deposit date: | 2017-07-19 | | Release date: | 2017-09-13 | | Last modified: | 2017-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of phlebovirus glycoprotein Gn and identification of a neutralizing antibody epitope
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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