8JLK
| Ulotaront(SEP-363856)-bound mTAAR1-Gs protein complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, 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: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLQ
| Fenoldopam-bound hTAAR1-Gs protein complex | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, 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: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLN
| T1AM-bound hTAAR1-Gs protein complex | Descriptor: | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol, 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: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLJ
| T1AM-bound mTAAR1-Gs protein complex | Descriptor: | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol, 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: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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6MD8
| Crystal structure of CTX-M-14 with compound 3 | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Beta-lactamase CTX-M-14, DIMETHYL SULFOXIDE | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-04 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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8JLO
| Ulotaront(SEP-363856)-bound hTAAR1-Gs protein complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, 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: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLR
| A77636-bound hTAAR1-Gs protein complex | Descriptor: | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol, 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: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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5LCV
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6MEY
| Crystal structure of KPC-2 with compound 9 | Descriptor: | (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide, ACETATE ION, Carbapenem-hydrolyzing beta-lactamase KPC | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-07 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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5LZ4
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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5LZ8
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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4UAB
| Crystal structure of a TRAP periplasmic solute binding protein from Chromohalobacter salexigens DSM 3043 (Csal_0678), Target EFI-501078, with bound ethanolamine | Descriptor: | CHLORIDE ION, ETHANOLAMINE, Twin-arginine translocation pathway signal | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-08-08 | Release date: | 2014-09-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
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5SZX
| Epstein-Barr virus Zta DNA binding domain homodimer in complex with methylated DNA | Descriptor: | DNA (5'-D(*AP*AP*GP*CP*AP*CP*TP*GP*AP*GP*(5CM)P*GP*AP*TP*GP*AP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*TP*CP*AP*TP*(5CM)P*GP*CP*TP*CP*AP*GP*TP*GP*CP*T)-3'), PHOSPHATE ION, ... | Authors: | Hong, S, Horton, J.R, Cheng, X. | Deposit date: | 2016-08-15 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Methyl-dependent and spatial-specific DNA recognition by the orthologous transcription factors human AP-1 and Epstein-Barr virus Zta. Nucleic Acids Res., 45, 2017
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5LZ2
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 3-cyano-~{N}-cyclopropyl-benzenesulfonamide, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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5LZ7
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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5T0U
| CTCF ZnF2-7 and DNA complex structure | Descriptor: | DNA (5'-D(*CP*CP*TP*CP*AP*CP*TP*AP*GP*CP*GP*CP*CP*CP*CP*CP*TP*GP*CP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*GP*CP*AP*GP*GP*GP*GP*GP*CP*GP*CP*TP*AP*GP*TP*GP*AP*GP*G)-3'), Transcriptional repressor CTCF, ... | Authors: | Hashimoto, H, Wang, D, Cheng, X. | Deposit date: | 2016-08-16 | Release date: | 2017-05-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.199 Å) | Cite: | Structural Basis for the Versatile and Methylation-Dependent Binding of CTCF to DNA. Mol. Cell, 66, 2017
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6KI1
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6M7I
| Crystal structure of KPC-2 with compound 3 | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-08-20 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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5U6J
| Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide | Descriptor: | 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide, CALCIUM ION, Coagulation factor VII Heavy Chain, ... | Authors: | Wei, A. | Deposit date: | 2016-12-08 | Release date: | 2017-05-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Neutral macrocyclic factor VIIa inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T00
| Human CTCF ZnF3-7 and methylated DNA complex | Descriptor: | DNA (5'-GCCAGCAGGGGG(5CM)GCTA-3'), DNA (5'-TAG(5CM)GCCCCCTGCTGGC-3'), Transcriptional repressor CTCF, ... | Authors: | Hashimoto, H, Wang, D, Cheng, X. | Deposit date: | 2016-08-15 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural Basis for the Versatile and Methylation-Dependent Binding of CTCF to DNA. Mol. Cell, 66, 2017
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6KI2
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5T01
| Human c-Jun DNA binding domain homodimer in complex with methylated DNA | Descriptor: | DNA (5'-D(*AP*AP*TP*GP*GP*AP*(5CM)P*GP*AP*GP*TP*CP*AP*TP*AP*GP*GP*AP*G)-3'), DNA (5'-D(P*CP*TP*CP*CP*TP*AP*TP*GP*AP*CP*TP*CP*GP*TP*CP*CP*AP*T)-3'), Transcription factor AP-1 | Authors: | Hong, S, Horton, J.R, Cheng, X. | Deposit date: | 2016-08-15 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Methyl-dependent and spatial-specific DNA recognition by the orthologous transcription factors human AP-1 and Epstein-Barr virus Zta. Nucleic Acids Res., 45, 2017
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6MIA
| Crystal structure of CTX-M-14 with compound 6 | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-19 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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4HBK
| Structure of the Aldose Reductase from Schistosoma japonicum | Descriptor: | Aldo-keto reductase family 1, member B4 (Aldose reductase) | Authors: | Liu, J, Cheng, J, Zhang, X, Yang, Z, Hu, W, Xu, Y. | Deposit date: | 2012-09-28 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aldose reductase from Schistosoma japonicum: crystallization and structure-based inhibitor screening for discovering antischistosomal lead compounds. Parasit Vectors, 6, 2013
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3RKD
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