6YV5
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![BU of 6yv5 by Molmil](/molmil-images/mine/6yv5) | Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus | Descriptor: | SODIUM ION, Serine protease | Authors: | Rangel Pereira, M.R, Brear, P, Knyphausen, P, Jermutus, L, Hollfelder, F. | Deposit date: | 2020-04-27 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus To Be Published
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6YWA
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6YYG
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![BU of 6yyg by Molmil](/molmil-images/mine/6yyg) | Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Optimising crystallographic systems for structure-guided drug discovery To Be Published
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6YV6
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![BU of 6yv6 by Molmil](/molmil-images/mine/6yv6) | Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, Serine protease | Authors: | Rangel Pereira, M.R, Brear, P, Knyphausen, P, Jermutus, L, Hollfelder, F. | Deposit date: | 2020-04-27 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus to be published
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6YZH
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![BU of 6yzh by Molmil](/molmil-images/mine/6yzh) | Crystal structure of P8C9 bound to CK2alpha | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, GLYCEROL, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2020-05-07 | Release date: | 2021-05-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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6YWB
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6Z0Z
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![BU of 6z0z by Molmil](/molmil-images/mine/6z0z) | Human wtSTING in complex with 3',3'-c-(2'FdAMP-2'FdAMP) | Descriptor: | 2'-fluoro-,3',3'-c-di-AMP, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-05-11 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.499 Å) | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z19
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![BU of 6z19 by Molmil](/molmil-images/mine/6z19) | Crystal structure of P8C9 bound to CK2alpha | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2020-05-13 | Release date: | 2021-05-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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6Z9V
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![BU of 6z9v by Molmil](/molmil-images/mine/6z9v) | Human Class I Major Histocompatibility Complex, A02 allele, presenting IIGWMWIPV | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | Authors: | Rizkallah, P.J, Man, S, Redman, J.E. | Deposit date: | 2020-06-04 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Synthetic Peptides with Inadvertent Chemical Modifications Can Activate Potentially Autoreactive T Cells. J Immunol., 207, 2021
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6WIR
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![BU of 6wir by Molmil](/molmil-images/mine/6wir) | Fab antigen complex | Descriptor: | Fab heavy chain, Fab light chain, Interleukin-17A | Authors: | Antonysamy, S. | Deposit date: | 2020-04-10 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing. Plos One, 15, 2020
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6Z9X
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![BU of 6z9x by Molmil](/molmil-images/mine/6z9x) | Human Class I Major Histocompatibility Complex, A02 allele, presenting LLS (t-butyl)Y FGTPT | Descriptor: | Beta-2-microglobulin, LEU-LEU-SER-TUR-PHE-GLY-THR-PRO-THR, MHC class I antigen, ... | Authors: | Rizkallah, P.J, Man, S, Redman, J.E. | Deposit date: | 2020-06-04 | Release date: | 2021-06-30 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Synthetic Peptides with Inadvertent Chemical Modifications Can Activate Potentially Autoreactive T Cells. J Immunol., 207, 2021
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6ZC5
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![BU of 6zc5 by Molmil](/molmil-images/mine/6zc5) | Human Adenovirus serotype D10 FiberKnob protein | Descriptor: | Fiber | Authors: | Baker, A.T, Mundy, R.M, Rizkallah, P.J, Parker, A.L. | Deposit date: | 2020-06-09 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of a low-seroprevalence, alpha v beta 6 integrin-selective virotherapy based on human adenovirus type 10. Mol Ther Oncolytics, 25, 2022
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6Z9W
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![BU of 6z9w by Molmil](/molmil-images/mine/6z9w) | Human Class I Major Histocompatibility Complex, A02 allele, presenting LLGWVFAQV | Descriptor: | Beta-2-microglobulin, LEU-LEU-GLY-TRP-VAL-PHE-ALA-GLN-VAL, MHC class I antigen | Authors: | Rizkallah, P.J, Man, S, Redman, J.E. | Deposit date: | 2020-06-04 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthetic Peptides with Inadvertent Chemical Modifications Can Activate Potentially Autoreactive T Cells. J Immunol., 207, 2021
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6XTC
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6XVJ
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![BU of 6xvj by Molmil](/molmil-images/mine/6xvj) | Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-22 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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6WX4
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6ZQT
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![BU of 6zqt by Molmil](/molmil-images/mine/6zqt) | Crystal structure of the RLIP76 Ral binding domain mutant (E427H/Q433L/K440R) in complex with RalB-GMPPNP | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Hurd, C, Brear, P, Revell, J, Ross, S, Mott, H, Owen, D. | Deposit date: | 2020-07-10 | Release date: | 2020-11-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases. J.Biol.Chem., 296, 2020
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6ZRT
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![BU of 6zrt by Molmil](/molmil-images/mine/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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6WUU
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7AAZ
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![BU of 7aaz by Molmil](/molmil-images/mine/7aaz) | Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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6VXR
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![BU of 6vxr by Molmil](/molmil-images/mine/6vxr) | Structure of Maternal embryonic leucine zipper kinase bound to LDSM276 | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, Maternal embryonic leucine zipper kinase | Authors: | Counago, R.M, Takarada, J.E, dos Reis, C.V, Gama, F.H, Azevedo, H, Mascarello, A, Guimaraes, C.R, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-24 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Maternal embryonic leucine zipper kinase bound to LDSM276 To Be Published
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6VYC
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![BU of 6vyc by Molmil](/molmil-images/mine/6vyc) | Crystal structure of WD-repeat domain of human WDR91 | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 91 | Authors: | Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning. J.Med.Chem., 66, 2023
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6W4Q
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![BU of 6w4q by Molmil](/molmil-images/mine/6w4q) | Crystal structure of full-length tailspike protein 2 (TSP2, ORF211) ) from Escherichia coli O157:H7 bacteriophage CAB120 | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, CHLORIDE ION, ... | Authors: | Greenfield, J, Herzberg, O. | Deposit date: | 2020-03-11 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and function of bacteriophage CBA120 ORF211 (TSP2), the determinant of phage specificity towards E. coli O157:H7. Sci Rep, 10, 2020
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6ZL7
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![BU of 6zl7 by Molmil](/molmil-images/mine/6zl7) | CRYSTAL STRUCTURE OF C173S MUTATION IN THE PMGL2 ESTERASE FROM PERMAFROST METAGENOMIC LIBRARY | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, MAGNESIUM ION, PMGL2 | Authors: | Goryaynova, D.A, Boyko, K.M, Nikolaeva, A.Y, Korzhenevskiy, D.A, Kryukova, M.V, Petrovskaya, L.E, Novototskaya-Vlasova, K.A, Rivkina, E.M, Dolgikh, D.A, Kirpichnikov, M.P, Popov, V.O. | Deposit date: | 2020-06-30 | Release date: | 2020-07-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | CRYSTAL STRUCTURE OF C173S MUTATION IN THE PMGL2 ESTERASE FROM PERMAFROST METAGENOMIC LIBRARY To Be Published
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6WRL
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![BU of 6wrl by Molmil](/molmil-images/mine/6wrl) | The interaction of chlorido(1,5-cyclooctadiene)([4-(2-((tert-butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)-1,3-dimethyl-1H-imidazol-3-ide])rhodium(I) with HEWL after 1 week | Descriptor: | ACETATE ION, Lysozyme, Rhodium, ... | Authors: | Sullivan, M.P, John, M, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2020-04-29 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A Combined Spectroscopic and Protein Crystallography Study Reveals Protein Interactions of Rh I (NHC) Complexes at the Molecular Level. Inorg.Chem., 59, 2020
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