6G6R
 
 | | Human Methionine Adenosyltransferase II with SAMe and PPNP | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Panmanee, J, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2018-04-02 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Control and regulation of S-Adenosylmethionine biosynthesis by the regulatory beta subunit and quinolone-based compounds.
Febs J., 286, 2019
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5HA7
 | | Human Aldose Reductase in Complex with NADP+ and WY14643 in Space Group P212121 | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sawaya, M.R, Cascio, D, Balendiran, G.K. | | Deposit date: | 2015-12-30 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Characterization of WY 14,643 and its Complex with Aldose Reductase.
Sci Rep, 6, 2016
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7KEE
 | | RNA polymerase II elongation complex with unnatural base dTPT3, rNaMTP bound to E-site | | Descriptor: | (1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol, DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, ... | | Authors: | Oh, J, Wang, D. | | Deposit date: | 2020-10-10 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Transcriptional processing of an unnatural base pair by eukaryotic RNA polymerase II.
Nat.Chem.Biol., 17, 2021
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8T8L
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6G77
 | | RSK4 N-terminal Kinase Domain in complex with AMP-PNP | | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Ribosomal protein S6 kinase alpha-6, ZINC ION | | Authors: | Prischi, F, Ali, M.M. | | Deposit date: | 2018-04-04 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.499 Å) | | Cite: | Repurposed floxacins targeting RSK4 prevent chemoresistance and metastasis in lung and bladder cancer.
Sci Transl Med, 13, 2021
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6BIB
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | | Descriptor: | 3C-like protease, benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
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7JVD
 | | Fab of 5.6 monoclonal mouse IgG1 co-crystallized with the trisaccharide form of serotype 3 pneumococcal capsular polysaccharide | | Descriptor: | 5.6 Fab heavy chain, 5.6 Fab light chain, beta-D-glucopyranose-(1-3)-beta-D-glucopyranuronic acid-(1-4)-beta-D-glucopyranose | | Authors: | Ozdilek, A, Huang, J, Paschall, A.V, Babb, R, Middleton, D.R, Duke, J.A, Pirofski, L, Mousa, J.J, Avci, F.Y. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Structural Model for the Ligand Binding of Pneumococcal Serotype 3 Capsular Polysaccharide-Specific Protective Antibodies.
Mbio, 12, 2021
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7RAX
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6ZJ2
 | | Structure of RcsB from Salmonella enterica serovar Typhimurium bound to promoter rprA in the presence of phosphomimetic BeF3- | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, DNA (5'-D(P*CP*CP*GP*AP*TP*CP*AP*GP*AP*TP*TP*CP*GP*TP*CP*TP*CP*AP*AP*TP*AP*GP*G)-3'), MAGNESIUM ION, ... | | Authors: | Huesa, J, Marina, A, Casino, P. | | Deposit date: | 2020-06-27 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Structure-based analyses of Salmonella RcsB variants unravel new features of the Rcs regulon.
Nucleic Acids Res., 49, 2021
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7KCX
 | | Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with cefoxitin | | Descriptor: | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 4, ... | | Authors: | Alexander, J.A.N, Strynadka, N.C.J. | | Deposit date: | 2020-10-07 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | PBP4-mediated beta-lactam resistance among clinical strains of Staphylococcus aureus.
J.Antimicrob.Chemother., 76, 2021
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6QZR
 | | 14-3-3 sigma in complex with FOXO1 pT24 peptide | | Descriptor: | 14-3-3 protein sigma, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Forkhead box protein O1, ... | | Authors: | Ottmann, C, Wolter, M, Lau, R.A. | | Deposit date: | 2019-03-12 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | AMPK and AKT protein kinases hierarchically phosphorylate the N-terminus of the FOXO1 transcription factor, modulating interactions with 14-3-3 proteins.
J.Biol.Chem., 294, 2019
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7KCW
 | | Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with nafcillin | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 4, ... | | Authors: | Alexander, J.A, Strynadka, N.C. | | Deposit date: | 2020-10-07 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PBP4-mediated beta-lactam resistance among clinical strains of Staphylococcus aureus.
J.Antimicrob.Chemother., 76, 2021
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7JWI
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7R98
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8T9N
 | | Bacillus subtilis RsgI GGG mutant | | Descriptor: | Anti-sigma-I factor RsgI | | Authors: | Brogan, A.P, Habib, C, Hobbs, S.J, Kranzusch, P.J, Rudner, D.Z. | | Deposit date: | 2023-06-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Bacterial SEAL domains undergo autoproteolysis and function in regulated intramembrane proteolysis.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5HBM
 | | Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase | | Descriptor: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.043 Å) | | Cite: | Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase
To Be Published
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6R01
 | | Streptomyces lividans Ccsp mutant - H107A/H111A | | Descriptor: | COPPER (I) ION, Cytosolic copper storage protein | | Authors: | Straw, M.L, Hough, M.A, Worrall, J.A. | | Deposit date: | 2019-03-12 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans.
Chemistry, 25, 2019
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8SXR
 | | Crystal structure of SARS-CoV-2 Mpro with C5a | | Descriptor: | 3C-like proteinase nsp5, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide | | Authors: | Worrall, L.J, Kenward, C, Lee, J, Strynadka, N.C.J. | | Deposit date: | 2023-05-23 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.114 Å) | | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
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7R6H
 | | RHCC in complex with o-carborane | | Descriptor: | Tetrabrachion, ortho-carborane | | Authors: | Heide, F, McDougall, M, Stetefeld, J. | | Deposit date: | 2021-06-22 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Boron rich nanotube drug carrier system is suited for boron neutron capture therapy.
Sci Rep, 11, 2021
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6R06
 | | T. CRUZI FPPS IN COMPLEX WITH (3S,4S)-4-(3,4-dimethylphenoxy)-1-(prop-2-yn-1-yl)piperidin-3-ol | | Descriptor: | (3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol, ACETATE ION, Farnesyl diphosphate synthase, ... | | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Wolfgang, J. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.559 Å) | | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Thesis, 2019
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6BIR
 | | HLA-DRB1 in complex with citrullinated Vimentin peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ... | | Authors: | Ting, Y.T, Scally, S.W, Rossjohn, J. | | Deposit date: | 2017-11-02 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The interplay between citrullination and HLA-DRB1 polymorphism in shaping peptide binding hierarchies in rheumatoid arthritis.
J. Biol. Chem., 293, 2018
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7KCV
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5VJQ
 | | Complex between HyHEL10 Fab fragment heavy chain mutant (I29F, S52T, Y53F) and Pekin duck egg lysozyme isoform I (DEL-I) | | Descriptor: | CHLORIDE ION, GLYCEROL, HyHEL10 heavy chain Fab fragment carrying three mutations; I29F, ... | | Authors: | Langley, D.B, Christ, D. | | Deposit date: | 2017-04-19 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Germinal center antibody mutation trajectories are determined by rapid self/foreign discrimination.
Science, 360, 2018
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8SZT
 | | Structure of Kdac1 from Acinetobacter baumannii | | Descriptor: | CHLORIDE ION, Histone deacetylase domain-containing protein, POTASSIUM ION, ... | | Authors: | Watson, P.R, Christianson, D.W. | | Deposit date: | 2023-05-30 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and Function of Kdac1, a Class II Deacetylase from the Multidrug-Resistant Pathogen Acinetobacter baumannii .
Biochemistry, 62, 2023
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7KCY
 | | Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) with cefoxitin | | Descriptor: | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 4, ... | | Authors: | Alexander, J.A.N, Strynadka, N.C.J. | | Deposit date: | 2020-10-07 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | PBP4-mediated beta-lactam resistance among clinical strains of Staphylococcus aureus.
J.Antimicrob.Chemother., 76, 2021
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