8DIF
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8DII
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8DIH
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![BU of 8dih by Molmil](/molmil-images/mine/8dih) | Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | Descriptor: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | Authors: | Singh, I, Shoichet, B.K. | Deposit date: | 2022-06-29 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
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8DIE
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7T99
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8DBB
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![BU of 8dbb by Molmil](/molmil-images/mine/8dbb) | Crystal structure of DDT with the selective inhibitor 2,5-Pyridinedicarboxylic Acid | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase, pyridine-2,5-dicarboxylic acid | Authors: | Parkins, A, Banumathi, S, Pantouris, G. | Deposit date: | 2022-06-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 2,5-Pyridinedicarboxylic acid is a bioactive and highly selective inhibitor of D-dopachrome tautomerase. Structure, 31, 2023
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8DID
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8DS5
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![BU of 8ds5 by Molmil](/molmil-images/mine/8ds5) | X-ray structure of the MK5890 Fab - CD27 antibody-antigen complex | Descriptor: | CADMIUM ION, CD27 antigen, MK-5890 Fab heavy chain, ... | Authors: | Fischmann, T.O. | Deposit date: | 2022-07-21 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.926 Å) | Cite: | Preclinical characterization and clinical translation of pharmacodynamic markers for MK-5890: a human CD27 activating antibody for cancer immunotherapy. J Immunother Cancer, 10, 2022
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7TTM
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7U9I
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![BU of 7u9i by Molmil](/molmil-images/mine/7u9i) | Co-crystal structure of human CARM1 in complex with MT556 inhibitor | Descriptor: | 7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Histone-arginine methyltransferase CARM1, UNKNOWN ATOM OR ION | Authors: | Zeng, H, Perveen, S, Dong, A, Hutchinson, A, Seitova, A, Gibson, E, Hajian, T, Li, Y, Gao, Y.D, Schneider, S, Siliphaivanh, P, Sloman, D, Nicholson, B, Fischer, C, Hicks, J, Vedadi, M, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2022-03-10 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Co-crystal structure of human CARM1 in complex with MT556 inhibitor To Be Published
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8DWA
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7U1R
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7U9B
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![BU of 7u9b by Molmil](/molmil-images/mine/7u9b) | Crystal structure of indoline 7 with KPC-2 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2022-03-10 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors To Be Published
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8DXT
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![BU of 8dxt by Molmil](/molmil-images/mine/8dxt) | Fab arm of antibody GAR12 bound to the receptor binding domain of SARS-CoV-2. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab arm of antibody GAR12, Light chain of Fab arm of antibody GAR12, ... | Authors: | Langley, D.B, Christ, D, Henry, J.Y. | Deposit date: | 2022-08-03 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Broadly neutralizing SARS-CoV-2 antibodies through epitope-based selection from convalescent patients. Nat Commun, 14, 2023
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7UEN
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8DND
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7ULN
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![BU of 7uln by Molmil](/molmil-images/mine/7uln) | Turnip yellows virus N-terminal readthrough domain | Descriptor: | Minor capsid protein P3-RTD | Authors: | Schiltz, C.J, Chappie, J.S. | Deposit date: | 2022-04-05 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Polerovirus N-terminal readthrough domain structures reveal molecular strategies for mitigating virus transmission by aphids Nat Commun, 13, 2022
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7T15
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![BU of 7t15 by Molmil](/molmil-images/mine/7t15) | Hexameric SIVcpz CA | Descriptor: | Capsid protein p24 | Authors: | Jacques, D.A, Dickson, C.F, James, L.C. | Deposit date: | 2021-12-01 | Release date: | 2022-10-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Evasion of cGAS and TRIM5 defines pandemic HIV. Nat Microbiol, 7, 2022
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7T14
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![BU of 7t14 by Molmil](/molmil-images/mine/7t14) | Hexameric SIVmac CA | Descriptor: | Capsid protein p24 | Authors: | Jacques, D.A, James, L.C. | Deposit date: | 2021-12-01 | Release date: | 2022-10-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Evasion of cGAS and TRIM5 defines pandemic HIV. Nat Microbiol, 7, 2022
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7T31
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![BU of 7t31 by Molmil](/molmil-images/mine/7t31) | X-ray Structure of Clostridiodies difficile PilW | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Putative pilin protein chimera | Authors: | Ronish, L.A, Piepenbrink, K.H. | Deposit date: | 2021-12-06 | Release date: | 2022-10-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Recognition of extracellular DNA by type IV pili promotes biofilm formation by Clostridioides difficile. J.Biol.Chem., 298, 2022
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8DHR
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![BU of 8dhr by Molmil](/molmil-images/mine/8dhr) | An ester mutant of SfGFP | Descriptor: | Green fluorescent protein | Authors: | Reddi, R, Valiyaveetil, F.I. | Deposit date: | 2022-06-28 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A facile approach for incorporating tyrosine esters to probe ion-binding sites and backbone hydrogen bonds. J.Biol.Chem., 300, 2023
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8ELG
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8EV1
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![BU of 8ev1 by Molmil](/molmil-images/mine/8ev1) | Dual Modulators | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | Deposit date: | 2022-10-19 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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8EV2
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![BU of 8ev2 by Molmil](/molmil-images/mine/8ev2) | Dual Modulators | Descriptor: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Estrogen receptor, ... | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | Deposit date: | 2022-10-19 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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7TZK
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![BU of 7tzk by Molmil](/molmil-images/mine/7tzk) | EPS8 SH3 Domain with NleH1 PxxDY Motif | Descriptor: | Epidermal growth factor receptor kinase substrate 8, T3SS secreted effector NleH homolog | Authors: | Grishin, A.M, Cygler, M. | Deposit date: | 2022-02-15 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Targeting of microvillus protein Eps8 by the NleH effector kinases from enteropathogenic E. coli Proc.Natl.Acad.Sci.USA, 119, 2022
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