9F53
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![BU of 9f53 by Molmil](/molmil-images/mine/9f53) | UP1 in complex with Z237527902 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N-(5-methyl-1H-pyrazol-3-yl)acetamide | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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8YUV
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![BU of 8yuv by Molmil](/molmil-images/mine/8yuv) | Cryo-EM structure of the immepip-bound H3R-Gi complex | Descriptor: | 4-(1H-imidazol-5-ylmethyl)piperidine, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Shen, Q, Tang, X, Wen, X, Cheng, S, Xiao, P, Zang, S, Shen, D, Jiang, L, Zheng, Y, Zhang, H, Xu, H, Mao, C, Zhang, M, Hu, W, Sun, J, Chen, Z, Zhang, Y. | Deposit date: | 2024-03-27 | Release date: | 2024-06-05 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular Determinant Underlying Selective Coupling of Primary G-Protein by Class A GPCRs. Adv Sci, 11, 2024
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8Z8J
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![BU of 8z8j by Molmil](/molmil-images/mine/8z8j) | Cryo-EM structure of Thogoto virus polymerase in transcription pre-initiation conformation 2 | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2, RNA (5'-R(*AP*GP*AP*GP*AP*AP*AP*UP*CP*AP*AP*GP*GP*CP*AP*GP*UP*U)-3'), ... | Authors: | Xue, L, Chang, T, Li, Z, Zhao, H, Li, M, He, J, Chen, X, Xiong, X. | Deposit date: | 2024-04-22 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.16 Å) | Cite: | Cryo-EM structures of Thogoto virus polymerase reveal unique RNA transcription and replication mechanisms among orthomyxoviruses. Nat Commun, 15, 2024
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9ATI
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![BU of 9ati by Molmil](/molmil-images/mine/9ati) | Crystal structure of MERS 3CL protease in complex with a racemic bicyclo[2.2.1]heptenyl-methyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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8Z85
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![BU of 8z85 by Molmil](/molmil-images/mine/8z85) | Cryo-EM structure of Thogoto virus polymerase in transcription pre-initiation conformation 1 | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2, RNA (5'-R(*AP*GP*AP*GP*AP*AP*AP*UP*CP*AP*AP*GP*GP*CP*AP*GP*UP*U)-3'), ... | Authors: | Xue, L, Chang, T, Li, Z, Zhao, H, Li, M, He, J, Chen, X, Xiong, X. | Deposit date: | 2024-04-21 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.3 Å) | Cite: | Cryo-EM structures of Thogoto virus polymerase reveal unique RNA transcription and replication mechanisms among orthomyxoviruses. Nat Commun, 15, 2024
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9FYP
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![BU of 9fyp by Molmil](/molmil-images/mine/9fyp) | Cryo EM structure of the type 3B polymorph of alpha-synuclein at low pH. | Descriptor: | Alpha-synuclein, CHLORIDE ION | Authors: | Frey, L, Qureshi, B.M, Kwiatkowski, W, Rhyner, D, Greenwald, J, Riek, R. | Deposit date: | 2024-07-03 | Release date: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.23 Å) | Cite: | On the pH-dependence of alpha-synuclein amyloid polymorphism and the role of secondary nucleation in seed-based amyloid propagation Elife, 2024
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8XLP
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![BU of 8xlp by Molmil](/molmil-images/mine/8xlp) | Structure of inactive Photosystem II associated with CAC antenna from Rhodomonas Salina | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | Authors: | Si, L, Li, M. | Deposit date: | 2023-12-26 | Release date: | 2024-07-31 | Method: | ELECTRON MICROSCOPY (2.57 Å) | Cite: | Structure of inactive Photosystem II associated with CAC antenna from Rhodomonas Salina To Be Published
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8Y6Q
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![BU of 8y6q by Molmil](/molmil-images/mine/8y6q) | Structure of the Dark/Dronc complex | Descriptor: | Apaf-1 related killer DARK, Caspase Dronc | Authors: | Tian, L, Li, Y, Shi, Y. | Deposit date: | 2024-02-03 | Release date: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | Dark and Dronc activation in Drosophila melanogaster. Proc.Natl.Acad.Sci.USA, 121, 2024
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9BKG
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![BU of 9bkg by Molmil](/molmil-images/mine/9bkg) | |
9ATJ
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![BU of 9atj by Molmil](/molmil-images/mine/9atj) | Crystal structure of MERS 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATG
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![BU of 9atg by Molmil](/molmil-images/mine/9atg) | Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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8Z9H
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![BU of 8z9h by Molmil](/molmil-images/mine/8z9h) | Cryo-EM structure of Thogoto virus polymerase in a transcription elongation-reception conformation | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE, Polymerase acidic protein, Polymerase basic protein 2, ... | Authors: | Xue, L, Chang, T, Li, Z, Zhao, H, Li, M, He, J, Chen, X, Xiong, X. | Deposit date: | 2024-04-23 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Cryo-EM structures of Thogoto virus polymerase reveal unique RNA transcription and replication mechanisms among orthomyxoviruses. Nat Commun, 15, 2024
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9ATS
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![BU of 9ats by Molmil](/molmil-images/mine/9ats) | Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) | Descriptor: | (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9BKL
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![BU of 9bkl by Molmil](/molmil-images/mine/9bkl) | |
8ZAV
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![BU of 8zav by Molmil](/molmil-images/mine/8zav) | alcohol dehydrogenases KpADH mutant - S9Y/F161K | Descriptor: | 1,2-ETHANEDIOL, NAD-dependent epimerase/dehydratase domain-containing protein, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, L, Ni, Y, Xu, G.C. | Deposit date: | 2024-04-25 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Engineering alcohol dehydrogenases KpADH for enhanced organic-solvent tolerance and its molecular mechanisms To Be Published
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8XVV
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![BU of 8xvv by Molmil](/molmil-images/mine/8xvv) | The TRRAP module of human NuA4/TIP60 complex | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Isoform 2 of E1A-binding protein p400, Isoform 2 of Transformation/transcription domain-associated protein | Authors: | Chen, K, Wang, L, Yu, Z, Yu, J, Ren, Y, Wang, Q, Xu, Y. | Deposit date: | 2024-01-15 | Release date: | 2024-07-24 | Last modified: | 2024-07-31 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of the human TIP60 complex To Be Published
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9ATA
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![BU of 9ata by Molmil](/molmil-images/mine/9ata) | Crystal structure of MERS 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9BHS
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![BU of 9bhs by Molmil](/molmil-images/mine/9bhs) | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-9939 compound | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN LIGAND | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-Awar, R, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2024-04-21 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-9939 compound To be published
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9BOK
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![BU of 9bok by Molmil](/molmil-images/mine/9bok) | Crystal structure of reduced bovine trypsin, 50mM DTT-treated | Descriptor: | BENZAMIDINE, Cationic trypsin | Authors: | Zhou, D, Chen, L, Rose, J.P, Wang, B.C. | Deposit date: | 2024-05-03 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structure of reduced bovine trypsin, 50mM DTT-treated To Be Published
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9ATE
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![BU of 9ate by Molmil](/molmil-images/mine/9ate) | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9F4R
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![BU of 9f4r by Molmil](/molmil-images/mine/9f4r) | UP1 in complex with Z802821712 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N-ethyl-6-methylpyridazin-3-amine | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9BOM
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![BU of 9bom by Molmil](/molmil-images/mine/9bom) | Crystal structure of reduced bovine trypsin, 25mM DTT-treated | Descriptor: | BENZAMIDINE, Cationic trypsin | Authors: | Zhou, D, Chen, L, Rose, J.P, Wang, B.C. | Deposit date: | 2024-05-03 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structure of reduced bovine trypsin, 25mM DTT-treated To Be Published
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9BKP
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![BU of 9bkp by Molmil](/molmil-images/mine/9bkp) | |
9FS7
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![BU of 9fs7 by Molmil](/molmil-images/mine/9fs7) | Coxsackievirus A16 3C protease in C2 2 21 spacegroup | Descriptor: | Genome polyprotein | Authors: | Fairhead, M, Lithgo, R, MacLean, M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | Deposit date: | 2024-06-20 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Coxsackievirus A16 3C protease in C2 2 21 spacegroup To Be Published
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9F4M
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![BU of 9f4m by Molmil](/molmil-images/mine/9f4m) | UP1 in complex with Z1401276297 | Descriptor: | (5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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