7BE7
| Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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8C39
| X-ray structure of HEWL upon reaction with a Ruthenium(II)-arene Complexed with Glycosylated Carbene Ligands (5) | Descriptor: | CHLORIDE ION, Lysozyme, NITRATE ION, ... | Authors: | Ferraro, G, Merlino, A. | Deposit date: | 2022-12-23 | Release date: | 2024-01-10 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ruthenium(II)–Arene Complexes with Glycosylated NHC-Carbene Co-Ligands: Synthesis, Hydrolytic Behavior, and Binding to Biological Molecules Organometallics, 42, 2023
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8CAY
| PBP AccA from A. tumefaciens Bo542 in complex with Agrocinopine D-like | Descriptor: | Agrocinopine D-like (C2-C2 linked; with an alpha and beta-D-glucopyranose), Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses), Agrocinopine utilization periplasmic binding protein AccA, ... | Authors: | Morera, S, Vigouroux, A, Siragu, S. | Deposit date: | 2023-01-24 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.626 Å) | Cite: | A highly conserved ligand-binding site for AccA transporters of antibiotic and quorum-sensing regulator in Agrobacterium leads to a different specificity. Biochem.J., 481, 2024
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6QZ7
| Structure of MBP-Mcl-1 in complex with compound 8b | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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7BB2
| Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1)) | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-16 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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6QXJ
| Structure of MBP-Mcl-1 in complex with compound 6a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | Deposit date: | 2019-03-07 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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7BR5
| Lysozyme-sugar complex in H2O | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Tanaka, I, Chatake, T. | Deposit date: | 2020-03-26 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Recent structural insights into the mechanism of lysozyme hydrolysis. Acta Crystallogr D Struct Biol, 77, 2021
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4XMY
| Tailspike protein double mutant D339A/E372A of E. coli bacteriophage HK620 in complex with pentasaccharide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, SODIUM ION, ... | Authors: | Gohlke, U, Broeker, N.K, Heinemann, U, Seckler, R, Barbirz, S. | Deposit date: | 2015-01-15 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Enthalpic cost of water removal from a hydrophobic glucose binding cavity on HK620 tailspike protein. to be published
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7BD7
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8C59
| CpG specific M.MpeI methyltransferase crystallized in the presence of 5-bromocytosine (converted to 5mC) and 5-methylcytosine containing dsDNA | Descriptor: | CARBONATE ION, CITRIC ACID, Cytosine-specific methyltransferase, ... | Authors: | Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M. | Deposit date: | 2023-01-06 | Release date: | 2024-01-17 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Cytosine analogues as DNA methyltransferase substrates. Nucleic Acids Res., 52, 2024
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5XNQ
| Crystal structures of human SALM5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | Authors: | Liu, H, Lin, Z, Xu, F. | Deposit date: | 2017-05-24 | Release date: | 2018-01-24 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.802 Å) | Cite: | Structural basis of SALM5-induced PTP delta dimerization for synaptic differentiation Nat Commun, 9, 2018
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8C56
| CpG specific M.MpeI methyltransferase crystallized in the presence of 2'-deoxy-5-methylzebularine (5mZ) and 5-methylcytosine containing dsDNA | Descriptor: | Cytosine-specific methyltransferase, DNA (5'-D(*CP*CP*AP*CP*AP*TP*GP*(5PY)P*GP*CP*TP*GP*AP*A)-3'), DNA (5'-D(*GP*TP*TP*CP*AP*GP*(5CM)P*GP*CP*AP*TP*GP*TP*G)-3'), ... | Authors: | Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M. | Deposit date: | 2023-01-06 | Release date: | 2024-01-17 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cytosine analogues as DNA methyltransferase substrates. Nucleic Acids Res., 52, 2024
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8CC2
| Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, gallinamide A, ... | Authors: | Rubesova, P, Brynda, J, Mares, M, Gerwick, W.H. | Deposit date: | 2023-01-26 | Release date: | 2024-02-07 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis. Acs Infect Dis., 10, 2024
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8CCU
| Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1 | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate | Authors: | Rubesova, P, Brynda, J, Gerwick, W.H, Mares, M. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis. Acs Infect Dis., 10, 2024
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4XOR
| Tailspike protein double mutant D339N/E372Q of E. coli bacteriophage HK620 in complex with pentasaccharide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, SODIUM ION, ... | Authors: | Gohlke, U, Broeker, N.K, Heinemann, U, Seckler, R, Barbirz, S. | Deposit date: | 2015-01-16 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Enthalpic cost of water removal from a hydrophobic glucose binding cavity on HK620 tailspike protein. to be published
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8CK2
| MUC2 CysD1 G1352S | Descriptor: | ACETATE ION, CALCIUM ION, Mucin-2, ... | Authors: | Khmelnitsky, L, Fass, D. | Deposit date: | 2023-02-14 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Pulmonary Fibrosis Mutation Undermines Mucin 5B Supramolecular Assembly To Be Published
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5XHA
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2D4D
| The Crystal Structure of human beta2-microglobulin, L39W W60F W95F Mutant | Descriptor: | Beta-2-microglobulin, SODIUM ION | Authors: | Iwata, K, Matsuura, T, Nakagawa, A, Goto, Y. | Deposit date: | 2005-10-17 | Release date: | 2006-08-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformation of Amyloid Fibrils of beta2-Microglobulin Probed by Tryptophan Mutagenesis J.Biol.Chem., 281, 2006
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8COD
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from Mus musculus in complex with inosine | Descriptor: | Adenosylhomocysteinase, INOSINE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Saleem-Batcha, R, Popadic, D, Koeppl, L.H, Andexer, J.N. | Deposit date: | 2023-02-27 | Release date: | 2024-03-06 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structure, function and substrate preferences of archaeal S-adenosyl-L-homocysteine hydrolases. Commun Biol, 7, 2024
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8CHA
| Fc gamma RIIa 27W/131H variant ectodomain | Descriptor: | 1,2-DIMETHOXYETHANE, 2-[2-(2-ethoxyethoxy)ethoxy]ethanol, 3,6,9,12,15,18-HEXAOXAICOSANE, ... | Authors: | Foy, E.G, Thomsen, M, Goldman, A, Robinson, J.I. | Deposit date: | 2023-02-07 | Release date: | 2024-05-22 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Fc gamma RIIa 27W/131H variant ectodomain To Be Published
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6R8A
| Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-methionine | Descriptor: | Glutamate receptor 3.3,Glutamate receptor 3.3, METHIONINE, SODIUM ION, ... | Authors: | Alfieri, A, Pederzoli, R, Costa, A. | Deposit date: | 2019-04-01 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel. Proc.Natl.Acad.Sci.USA, 117, 2020
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4XLF
| Tailspike protein double mutant D339N/E372A of E. coli bacteriophage HK620 in complex with pentasaccharide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, SODIUM ION, ... | Authors: | Gohlke, U, Broeker, N.K, Heinemann, U, Seckler, R, Barbirz, S. | Deposit date: | 2015-01-13 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Enthalpic cost of water removal from a hydrophobic glucose binding cavity on HK620 tailspike protein. to be published
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8CWB
| Laser Off Temperature-Jump XFEL structure of Lysozyme Bound to N,N'-diacetylchitobiose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-19 | Release date: | 2022-06-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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8CWE
| 20ns Temperature-Jump (Dark2) XFEL structure of Lysozyme Bound to N,N'-diacetylchitobiose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-19 | Release date: | 2022-06-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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8CVV
| 20ns Temperature-Jump (Dark1) XFEL structure of Lysozyme | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-18 | Release date: | 2022-06-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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