3I19
 
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5W0C
 | | Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex | | Descriptor: | Cytochrome P450 2C9, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Hsu, M.-H. | | Deposit date: | 2017-05-30 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6LMH
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1BVQ
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8GUE
 | | Crystal Structure of narbomycin-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450 monooxygenase PikC, ... | | Authors: | Li, G.B, Pan, Y.J, Li, S.Y, Gao, X. | | Deposit date: | 2022-09-11 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unnatural activities and mechanistic insights of cytochrome P450 PikC gained from site-specific mutagenesis by non-canonical amino acids.
Nat Commun, 14, 2023
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2OC7
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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8X2L
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8WEJ
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2OC8
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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8UQV
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8UZH
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6Z17
 | | PqsR (MvfR) in complex with antagonist 6 | | Descriptor: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6YZ3
 | | PqsR (MvfR) in complex with antagonist 19 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, LysR family transcriptional regulator | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-06 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6Z07
 | | PqsR (MvfR) in complex with antagonist 12 | | Descriptor: | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one, GLYCEROL, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-07 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6Z5K
 | | PqsR (MvfR) in complex with antagonist 18 | | Descriptor: | 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-26 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.201 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6ZZ4
 | | Crystal structure of the PTPN2 C216G mutant | | Descriptor: | PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Mechaly, A.E, Berthelet, J, Nian, Q, Parlato, M, Cerf-Bensussan, N, Haouz, A, Rodrigues-Lima, F. | | Deposit date: | 2020-08-03 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural characterization of a pathogenic mutant of human protein tyrosine phosphatase PTPN2 (Cys216Gly) that causes very early onset autoimmune enteropathy.
Protein Sci., 31, 2022
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8K4I
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8K5Q
 | | Crystal structure of YajQ STM0435 with c-di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), YajQ | | Authors: | Dai, Y, Zhang, M, Wang, W, Li, B. | | Deposit date: | 2023-07-23 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | A c-di-GMP binding effector STM0435 modulates flagellar motility and pathogenicity in Salmonella
Virulence, 15, 2024
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6TPR
 | | PqsR (MvfR) bound to inhibitory compound 40 | | Descriptor: | 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2019-12-14 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa.
Front Chem, 8, 2020
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7CHF
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7CHH
 | | Cryo-EM structure of the SARS-CoV-2 S-6P in complex with BD-368-2 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BD-368-2 Fab heavy chain, ... | | Authors: | Xiao, J, Zhu, Q, Wang, G. | | Deposit date: | 2020-07-05 | | Release date: | 2020-09-16 | | Last modified: | 2020-11-25 | | Method: | ELECTRON MICROSCOPY (3.49 Å) | | Cite: | Structurally Resolved SARS-CoV-2 Antibody Shows High Efficacy in Severely Infected Hamsters and Provides a Potent Cocktail Pairing Strategy.
Cell, 183, 2020
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7CHE
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7CH4
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7CHB
 | | Crystal structure of the SARS-CoV-2 RBD in complex with BD-236 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BD-236 Fab heavy chain, BD-236 Fab light chain, ... | | Authors: | Xiao, J, Zhu, Q. | | Deposit date: | 2020-07-05 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structurally Resolved SARS-CoV-2 Antibody Shows High Efficacy in Severely Infected Hamsters and Provides a Potent Cocktail Pairing Strategy.
Cell, 183, 2020
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7CHC
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