7B21
| The X183 domain from Cellvibrio japonicus Cbp2D | Descriptor: | 1,2-ETHANEDIOL, Carbohydrate binding protein, putative, ... | Authors: | Branch, J, Hemsworth, G.R. | Deposit date: | 2020-11-25 | Release date: | 2021-07-21 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | C-type cytochrome-initiated reduction of bacterial lytic polysaccharide monooxygenases. Biochem.J., 478, 2021
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8A2J
| human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-biphenylyl)-AMP | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, Stimulator of interferon genes protein | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | Deposit date: | 2022-06-03 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists. J.Med.Chem., 65, 2022
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8A2K
| human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-[(2-naphthyloxy)methyl]phenyl)-AMP | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one, Stimulator of interferon genes protein | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | Deposit date: | 2022-06-03 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists. J.Med.Chem., 65, 2022
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8A2I
| human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-(2-naphthyl)phenyl)-AMP | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one, Stimulator of interferon genes protein | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | Deposit date: | 2022-06-03 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists. J.Med.Chem., 65, 2022
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8A2H
| human STING in complex with 2',3'-cyclic-GMP-7-deazaphenyl-AMP | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanyl-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, Stimulator of interferon genes protein | Authors: | Smola, M, Vavrina, Z, Boura, E, Brynda, J. | Deposit date: | 2022-06-03 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists. J.Med.Chem., 65, 2022
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6TCZ
| Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | Descriptor: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | Authors: | Srinivas, H. | Deposit date: | 2019-11-07 | Release date: | 2020-08-26 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases. J.Med.Chem., 63, 2020
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6TD5
| Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | Descriptor: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | Authors: | Srinivas, H. | Deposit date: | 2019-11-07 | Release date: | 2020-08-26 | Last modified: | 2020-10-21 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases. J.Med.Chem., 63, 2020
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3EOC
| Cdk2/CyclinA complexed with a imidazo triazin-2-amine | Descriptor: | 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine, Cell division protein kinase 2, Cyclin-A2 | Authors: | Cheung, M, Kuntz, K, Pobanz, M, Salovich, J, Wilson, B, Andrews, W, Shewchuk, L, Epperly, A, Hassler, D, Leesnitzer, M, Smith, J, Smith, G, Lansing, T, Mook, R. | Deposit date: | 2008-09-26 | Release date: | 2008-11-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Imidazo[5,1-f][1,2,4]triazin-2-amines as novel inhibitors of polo-like kinase 1. Bioorg.Med.Chem.Lett., 18, 2008
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6NAO
| Discovery of a high affinity inhibitor of cGAS | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | Authors: | Hall, J. | Deposit date: | 2018-12-06 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay. PLoS ONE, 12, 2017
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8FTI
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8GF2
| Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies eCR3022.20 and CC12.3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CC12.3 Fab heavy chain, ... | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | Deposit date: | 2023-03-07 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.851 Å) | Cite: | Broadening a SARS-CoV-1-neutralizing antibody for potent SARS-CoV-2 neutralization through directed evolution. Sci.Signal., 16, 2023
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6NZ7
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5WAL
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5WEV
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7U5B
| Structure of Human KLK5 bound to anti-KLK5 Fab | Descriptor: | Kallikrein-5, SULFATE ION, anti-KLK5 Fab Heavy Chain, ... | Authors: | Yin, J, Sudhamsu, J. | Deposit date: | 2022-03-02 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.371 Å) | Cite: | Dual antibody inhibition of KLK5 and KLK7 for Netherton syndrome and atopic dermatitis. Sci Transl Med, 14, 2022
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6NK5
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6NK3
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6NK7
| Electron Cryo-Microscopy of Chikungunya in Complex with Mouse Mxra8 Receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Capsid protein, E1 glycoprotein, ... | Authors: | Basore, K, Kim, A.S, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-01-04 | Release date: | 2019-05-22 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.99 Å) | Cite: | Cryo-EM Structure of Chikungunya Virus in Complex with the Mxra8 Receptor. Cell, 177, 2019
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6NK6
| Electron Cryo-Microscopy Of Chikungunya VLP in complex with mouse Mxra8 receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Capsid protein, E1 glycoprotein, ... | Authors: | Basore, K, Kim, A.S, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-01-04 | Release date: | 2019-05-22 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.06 Å) | Cite: | Cryo-EM Structure of Chikungunya Virus in Complex with the Mxra8 Receptor. Cell, 177, 2019
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6ZRT
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | Deposit date: | 2020-07-14 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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6ZRU
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | Deposit date: | 2020-07-14 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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8QDY
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8QE0
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE3
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.089 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE1
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.095 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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