1L47
 
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6AYT
 | | Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol, 1,2-ETHANEDIOL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | | Authors: | Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | | Deposit date: | 2017-09-08 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
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1DTL
 | | CRYSTAL STRUCTURE OF CALCIUM-SATURATED (3CA2+) CARDIAC TROPONIN C COMPLEXED WITH THE CALCIUM SENSITIZER BEPRIDIL AT 2.15 A RESOLUTION | | Descriptor: | 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE, CALCIUM ION, CARDIAC TROPONIN C | | Authors: | Li, Y, Love, M.L, Putkey, J.A, Cohen, C. | | Deposit date: | 2000-01-12 | | Release date: | 2000-05-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Bepridil opens the regulatory N-terminal lobe of cardiac troponin C.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1RBU
 | | STRUCTURAL STUDY OF MUTANTS OF ESCHERICHIA COLI RIBONUCLEASE HI WITH ENHANCED THERMOSTABILITY | | Descriptor: | RIBONUCLEASE H | | Authors: | Ishikawa, K, Kimura, S, Kanaya, S, Morikawa, K, Nakamura, H. | | Deposit date: | 1993-02-16 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural study of mutants of Escherichia coli ribonuclease HI with enhanced thermostability.
Protein Eng., 6, 1993
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9MDO
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7U0T
 | | Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-520 | | Descriptor: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Fox III, D, Mayclin, S.J, DeBouver, N.D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-02-18 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Mbio, 13, 2022
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8OYU
 | | Stabilised BA.1 SARS-CoV-2 spike with H6 nanobodies in '2 up 1 down' RBD conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, H6 nanobody, ... | | Authors: | Weckener, M, Naismith, J.H, Owens, R.J. | | Deposit date: | 2023-05-05 | | Release date: | 2024-05-15 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural and functional characterization of nanobodies that neutralize Omicron variants of SARS-CoV-2.
Open Biology, 14, 2024
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6ZE4
 | | FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ... | | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
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5WEF
 | | Crystal structure of the influenza virus PA endonuclease (F105S mutant) in complex with inhibitor 7a (SRI-29770) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide, MANGANESE (II) ION, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-07-09 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
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5ERX
 | | Crystal Structure of APO MenD from M. tuberculosis - I222 | | Descriptor: | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase | | Authors: | Johnston, J.M, Jirgis, E.N.M, Bashiri, G, Bulloch, E.M.M, Baker, E.N. | | Deposit date: | 2015-11-16 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | Structural Views along the Mycobacterium tuberculosis MenD Reaction Pathway Illuminate Key Aspects of Thiamin Diphosphate-Dependent Enzyme Mechanisms.
Structure, 24, 2016
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6UVK
 | | OXA-48 bound by inhibitor CDD-97 | | Descriptor: | 1,2-ETHANEDIOL, 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid, Beta-lactamase, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T.G. | | Deposit date: | 2019-11-02 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identifying Oxacillinase-48 Carbapenemase Inhibitors Using DNA-Encoded Chemical Libraries.
Acs Infect Dis., 6, 2020
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7RDG
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5A3A
 | | Crystal structure of the ADP-ribosylating sirtuin (SirTM) from Streptococcus pyogenes (Apo form) | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, SIR2 FAMILY PROTEIN, ... | | Authors: | Rack, J.G.M, Morra, R, Barkauskaite, E, Kraehenbuehl, R, Ariza, A, Qu, Y, Ortmayer, M, Leidecker, O, Cameron, D.R, Matic, I, Peleg, A.Y, Leys, D, Traven, A, Ahel, I. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Identification of a Class of Protein Adp-Ribosylating Sirtuins in Microbial Pathogens.
Mol.Cell, 59, 2015
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5UZJ
 | | Crystal Structure of ROCK1 bound to an aminopyridine inhibitor | | Descriptor: | N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2017-02-26 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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5HCZ
 | | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | | Descriptor: | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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7KB2
 | | Putative ankyrin repeat domain-containing protein from Enterobacter cloacae | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ANK_REP_REGION domain-containing protein, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-10-01 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Putative ankyrin repeat domain-containing protein from
Enterobacter cloacae
To Be Published
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5OF2
 | | The structural versatility of TasA in B. subtilis biofilm formation | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Spore coat-associated protein N | | Authors: | Roske, Y, Diehl, A, Ball, L, Chowdhury, A, Hiller, M, Moliere, N, Kramer, R, Nagaraj, M, Stoeppler, D, Worth, C.L, Schlegel, B, Leidert, M, Cremer, N, Eisenmenger, F, Lopez, D, Schmieder, P, Heinemann, U, Turgay, K, Akbey, U, Oschkinat, H. | | Deposit date: | 2017-07-10 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural changes of TasA in biofilm formation ofBacillus subtilis.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6FT9
 | | Crystal structure of CLK1 in complex with inhibitor 16 | | Descriptor: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, BROMIDE ION, Dual specificity protein kinase CLK1, ... | | Authors: | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-20 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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5EP3
 | | Quorum-Sensing Signal Integrator LuxO - Catalytic Domain Bound to CV-133 Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Shah, T, Selcuk, H.B, Jeffrey, P.D, Hughson, F.M. | | Deposit date: | 2015-11-11 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO.
Plos Biol., 14, 2016
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7Y78
 | | Crystal structure of Cry78Aa | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, Toxin | | Authors: | Cao, B.B, Nie, Y.F, Wang, N.C, Guan, Z.Y, Zhang, D.L, Zhang, J. | | Deposit date: | 2022-06-21 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The crystal structure of Cry78Aa from Bacillus thuringiensis provides insights into its insecticidal activity.
Commun Biol, 5, 2022
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4K61
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5WI4
 | | CRYSTAL STRUCTURE OF DYNLT1/TCTEX-1 IN COMPLEX WITH ARHGEF2 | | Descriptor: | Dynein light chain Tctex-type 1,Rho guanine nucleotide exchange factor 2, SULFATE ION | | Authors: | Balan, M, Ishiyama, N, Marshall, C.B, Ikura, M. | | Deposit date: | 2017-07-18 | | Release date: | 2017-11-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | MARK3-mediated phosphorylation of ARHGEF2 couples microtubules to the actin cytoskeleton to establish cell polarity.
Sci Signal, 10, 2017
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6FUW
 | | Cryo-EM structure of the human CPSF160-WDR33-CPSF30 complex bound to the PAS AAUAAA motif at 3.1 Angstrom resolution | | Descriptor: | Cleavage and polyadenylation specificity factor subunit 1, Cleavage and polyadenylation specificity factor subunit 4, RNA (5'-R(P*AP*AP*UP*AP*AP*AP*GP*G)-3'), ... | | Authors: | Clerici, M, Faini, M, Jinek, M. | | Deposit date: | 2018-02-28 | | Release date: | 2018-03-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Structural basis of AAUAAA polyadenylation signal recognition by the human CPSF complex.
Nat. Struct. Mol. Biol., 25, 2018
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9MGM
 | | Crystal structure of PRMT5:MEP50 in complex with MTA and compound 24 | | Descriptor: | 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1-methyl-1H-pyrazol-5-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2024-12-11 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | MTA-Cooperative PRMT5 Inhibitors: Mechanism Switching Through Structure-Based Design.
J.Med.Chem., 68, 2025
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5ES1
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