7QFK
 
 | | Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain II, Co-Crystallization with HgCl2, Mutation Ser316Cys (aa 194-362) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Sagmeister, T, Pavkov-Keller, T, Buhlheller, C. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7QFG
 | | Crystal structure of S-layer protein SlpA from Lactobacillus acidophilus, domain III (aa 309-444) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, S-layer protein | | Authors: | Sagmeister, T, Eder, M, Pavkov-Keller, T. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7QFJ
 | | Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain II (aa 194-362) | | Descriptor: | SlpX | | Authors: | Sagmeister, T, Pavkov-Keller, T, Buhlheller, C, Baek, M, Read, R, Baker, D. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7QLH
 | | Crystal structure of S-layer protein SlpA from Lactobacillus amylovorus, domain I (aa 48-213) | | Descriptor: | PHOSPHATE ION, S-layer, SODIUM ION | | Authors: | Grininger, C, Sagmeister, T, Eder, E, Vejzovic, D, Pavkov-Keller, T. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6DBM
 | | Tyk2 with compound 23 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
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6HM0
 | | Crystal structure of human BRD9 bromodomain in complex with a PROTAC | | Descriptor: | (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 9 | | Authors: | Hughes, S.J, Zoppi, V, Ciulli, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7.
J.Med.Chem., 62, 2019
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6DBN
 | | Jak1 with compound 23 | | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
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4IDJ
 | | S.Aureus a-hemolysin monomer in complex with Fab | | Descriptor: | Alpha-hemolysin, Fab Heavy chain, Fab Light chain, ... | | Authors: | Strop, P. | | Deposit date: | 2012-12-12 | | Release date: | 2013-06-26 | | Last modified: | 2021-05-26 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | Mechanism of Action and In Vivo Efficacy of a Human-Derived Antibody against Staphylococcus aureus alpha-Hemolysin.
J.Mol.Biol., 425, 2013
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4JOS
 | | Crystal structure of a putative 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Francisella philomiragia ATCC 25017 (Target NYSGRC-029335) | | Descriptor: | 1,2-ETHANEDIOL, ADENINE, Adenosylhomocysteine nucleosidase, ... | | Authors: | Sampathkumar, P, Schramm, V.L, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-03-18 | | Release date: | 2013-04-03 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of a putative 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Francisella philomiragia ATCC 25017 (Target NYSGRC-029335)
to be published
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7LVK
 | | Cfr-modified 50S subunit from Escherichia coli | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Stojkovic, V, Myasnikov, A.G, Frost, A, Fujimori, D.G. | | Deposit date: | 2021-02-25 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Investigating antibiotic resistance of a ribosomal-RNA methylating enzyme through directed evolution
To Be Published
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4JWT
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6TGN
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6TGP
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6TT0
 | | Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor | | Descriptor: | (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | de la Mora, E, Mangiatordi, G.F, Belviso, B.D, Caliandro, R, Colletier, J.P, Catto, M. | | Deposit date: | 2019-12-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.80003023 Å) | | Cite: | Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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6UQC
 | | Mouse IgG2a Bispecific Fc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, F, Tsai, J.C, Davis, J.H, West, S.M, Strop, P. | | Deposit date: | 2019-10-18 | | Release date: | 2020-01-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Design and characterization of mouse IgG1 and IgG2a bispecific antibodies for use in syngeneic models.
Mabs, 12, 2019
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2ZAF
 | | Mechanistic and Structural Analyses of the Roles of Arg409 and Asp402 in the Reaction of the Flavoprotein Nitroalkane Oxidase | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Nitroalkane oxidase | | Authors: | Fitzpatrick, P.F, Bozinovski, D.M, Heroux, A, Shaw, P.G, Valley, M.P, Orville, A.M. | | Deposit date: | 2007-10-05 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanistic and structural analyses of the roles of Arg409 and Asp402 in the reaction of the flavoprotein nitroalkane oxidase.
Biochemistry, 46, 2007
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6TGY
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6TH3
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6MVL
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6MVQ
 | | HCV NS5B 1b N316 bound to Compound 31 | | Descriptor: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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2O88
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7S13
 | | Crystal structure of Fab in complex with mouse CD96 dimer | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, ... | | Authors: | Lee, P.S, Barman, I, Strop, P. | | Deposit date: | 2021-08-31 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms.
Mabs, 13, 2021
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7S11
 | | Crystal structure of Fab in complex with mouse CD96 monomer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | | Authors: | Lee, P.S, Chau, B, Strop, P. | | Deposit date: | 2021-08-31 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms.
Mabs, 13, 2021
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3FCJ
 | | Nitroalkane oxidase: mutant402N crystallized with nitroethane | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Nitroalkane oxidase, ... | | Authors: | Major, D.T, Gao, J, Heroux, A, Orville, A.M, Valley, M.P, Fitzpatrick, P.F. | | Deposit date: | 2008-11-21 | | Release date: | 2009-11-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction.
Proc.Natl.Acad.Sci.USA, 106, 2009
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7KGN
 | | S. Typhi YcbB - ertapenem complex | | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, L,D-transpeptidase | | Authors: | Caveney, N.A, Strynadka, N.C.J. | | Deposit date: | 2020-10-18 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural and Cellular Insights into the l,d-Transpeptidase YcbB as a Therapeutic Target in Citrobacter rodentium, Salmonella Typhimurium, and Salmonella Typhi Infections.
Antimicrob.Agents Chemother., 65, 2021
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