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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6ZHK
| Crystal structure of adenosylmethionine-8-amino-7-oxononanoate aminotransferase from Methanocaldococcus jannaschii DSM 2661 | Descriptor: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, MAGNESIUM ION | Authors: | Boyko, K.M, Nikolaeva, T.N, Stekhanova, T.N, Rakitina, T.V, Bezsudnova, E.Y, Popov, V.O. | Deposit date: | 2020-06-23 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Three-Dimensional Structure of Thermostable D-Amino Acid Transaminase from the Archaeon Methanocaldococcus jannaschii DSM 2661 Crystallography Reports, 2021
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7A90
| WT STING in complex with 3',3'-c-di[2'FdAM(PS)] | Descriptor: | 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine, Stimulator of interferon protein | Authors: | Boura, E, Smola, M. | Deposit date: | 2020-09-01 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.185 Å) | Cite: | WT STING in complex with 3',3'-c-di[2'FdAM(PS)] To Be Published
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7AAA
| Crystal structure of the catalytic domain of human PARP1 (apo) | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 1, ... | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Underwood, E, Rawlins, P.B, Johannes, J.W, Easton, L.E, Embrey, K.J, Neuhaus, D. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. Nucleic Acids Res., 49, 2021
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6ZRN
| Crystal structure of the RLIP76 Ral binding domain mutant (E427S/L429M/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: | 2020-07-13 | Release date: | 2020-11-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.482 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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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: | 2024-10-16 | 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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7R5I
| High resolution Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein | Descriptor: | CALCIUM ION, Exosporium protein, GLN-GLU-ASP-PHE-SER-SER-ASP-SER-SER-PHE-SER, ... | Authors: | Brear, P, Schack, S, Christie, G. | Deposit date: | 2022-02-10 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein" To Be Published
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7RTH
| Crystal structure of an anti-lysozyme nanobody in complex with an anti-nanobody Fab "NabFab" | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Fragment Antigen-Binding Heavy Chain, ... | Authors: | Filippova, E.V, Mukherjee, S, Bloch, J.S, Locher, K.P, Kossiakoff, A.A. | Deposit date: | 2021-08-13 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Development of a universal nanobody-binding Fab module for fiducial-assisted cryo-EM studies of membrane proteins. Proc.Natl.Acad.Sci.USA, 118, 2021
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7S4C
| Crystal Structure of Inhibitor-bound Galactokinase | Descriptor: | 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid, Galactokinase, PHOSPHATE ION, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-09-08 | Release date: | 2021-09-29 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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7A4Q
| The Crystal structure of RO4613269 bound to CK2alpha | Descriptor: | 2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one, Casein kinase II subunit alpha | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-08-20 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors. Nat.Chem.Biol., 2023
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7RTR
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7RXV
| Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine, Malonate (MLA) and MgF3 | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALANINE, GLYCEROL, ... | Authors: | Fedorov, E, Niland, C.N, Schramm, V.L, Ghosh, A. | Deposit date: | 2021-08-23 | Release date: | 2021-11-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Mechanism of Triphosphate Hydrolysis by Human MAT2A at 1.07 angstrom Resolution. J.Am.Chem.Soc., 143, 2021
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7RXW
| Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and inhibitor imido-diphosphate (PNP) | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALANINE, ... | Authors: | Fedorov, E, Niland, C.N, Schramm, V.L, Ghosh, A. | Deposit date: | 2021-08-23 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Mechanism of Triphosphate Hydrolysis by Human MAT2A at 1.07 angstrom Resolution. J.Am.Chem.Soc., 143, 2021
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7RXX
| Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and two sulfate in the active site | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | Authors: | Fedorov, E, Niland, C.N, Schramm, V.L, Ghosh, A. | Deposit date: | 2021-08-23 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Mechanism of Triphosphate Hydrolysis by Human MAT2A at 1.07 angstrom Resolution. J.Am.Chem.Soc., 143, 2021
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7S3F
| Structure of cofactor pyridoxal 5-phosphate bound human ornithine decarboxylase in complex with its inhibitor 1-amino-oxy-3-aminopropane | Descriptor: | 3-AMINOOXY-1-AMINOPROPANE, Ornithine decarboxylase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Zhou, X.E, Suino-Powell, K, Schultz, C.R, Aleiwi, B, Brunzelle, J.S, Lamp, J, Vega, I.E, Ellsworth, E, Bachmann, A.S, Melcher, K. | Deposit date: | 2021-09-06 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural basis of binding and inhibition of ornithine decarboxylase by 1-amino-oxy-3-aminopropane. Biochem.J., 478, 2021
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7RTA
| Crystal structures of human PYY and NPY | Descriptor: | 4A3B2-B Fab heavy chain, 4A3B2-B Fab light chain, Neuropeptide Y, ... | Authors: | Langley, D.B, Christ, D. | Deposit date: | 2021-08-12 | Release date: | 2022-03-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of human neuropeptide Y (NPY) and peptide YY (PYY). Neuropeptides, 92, 2022
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7RT9
| Crystal structures of human PYY and NPY | Descriptor: | 4A3B2-A Fab heavy chain, 4A3B2-A Fab light chain, GLYCEROL, ... | Authors: | Langley, D.B, Christ, D. | Deposit date: | 2021-08-12 | Release date: | 2022-03-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human neuropeptide Y (NPY) and peptide YY (PYY). Neuropeptides, 92, 2022
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7SHW
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3RZA
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4WEL
| Crystal structure of Pseudomonas aeruginosa PBP3 with SMC-3176 | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | Authors: | Ferguson, A.D. | Deposit date: | 2014-09-10 | Release date: | 2015-04-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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7YRU
| ALK2 antibody complex | Descriptor: | Activin receptor type-1, antibody heavy chain, antibody light chain | Authors: | Kawaguchi, Y, Nakamura, K, Suzuki, M, Tsuji, S, Katagiri, T. | Deposit date: | 2022-08-10 | Release date: | 2023-05-17 | Last modified: | 2023-06-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A blocking monoclonal antibody reveals dimerization of intracellular domains of ALK2 associated with genetic disorders. Nat Commun, 14, 2023
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1J30
| The crystal structure of sulerythrin, a rubrerythrin-like protein from a strictly aerobic and thermoacidiphilic archaeon | Descriptor: | 144aa long hypothetical rubrerythrin, FE (III) ION, OXYGEN MOLECULE, ... | Authors: | Fushinobu, S, Shoun, H, Wakagi, T. | Deposit date: | 2003-01-16 | Release date: | 2003-10-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Crystal Structure of Sulerythrin, A Rubrerythrin-like Protein from A Strictly Aerobic Archaeon, Sulfolobus tokodaii strain 7, shows unexpected domain swapping Biochemistry, 42, 2003
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1J2R
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4WEK
| Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted vinyl monocarbam | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | Authors: | Ferguson, A.D. | Deposit date: | 2014-09-10 | Release date: | 2015-04-22 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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7YQE
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