7AMD
 
 | | In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design | | Descriptor: | Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | | Authors: | Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A. | | Deposit date: | 2020-10-08 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NL6
 | | Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand | | Descriptor: | CALCIUM ION, DC-SIGN, CRD domain, ... | | Authors: | Jakob, R.P, Cramer, J, Lakkaichi, A, Aliu, B, Cattaneo, I, Klein, S, Jiang, X, Rabbani, S, Schwardt, O, Ernst, B, Maier, T. | | Deposit date: | 2021-02-22 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sweet Drugs for Bad Bugs: A Glycomimetic Strategy against the DC-SIGN-Mediated Dissemination of SARS-CoV-2.
J.Am.Chem.Soc., 143, 2021
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6OTT
 | | Structure of PurF in complex with ppApp | | Descriptor: | Amidophosphoribosyltransferase, PurF, MAGNESIUM ION, ... | | Authors: | Grant, R.A, Wang, B, Laub, M.T. | | Deposit date: | 2019-05-03 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | An interbacterial toxin inhibits target cell growth by synthesizing (p)ppApp.
Nature, 575, 2019
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8EPA
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6MGR
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor Oxanosine monophosphate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid, CHLORIDE ION, ... | | Authors: | Kim, Y, Maltseva, N, Yu, R, Hedstrom, L, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-09-14 | | Release date: | 2018-10-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor Oxanosine Monophosphate
To Be Published
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7Q0Y
 | | Crystal structure of CTX-M-14 in complex with Bortezomib | | Descriptor: | ACETATE ION, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Werner, N, Perbandt, M, Hinrichs, W, Prester, A, Rohde, H, Aepfelbacher, M, Betzel, C. | | Deposit date: | 2021-10-17 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis to repurpose boron-based proteasome inhibitors Bortezomib and Ixazomib as beta-lactamase inhibitors.
Sci Rep, 12, 2022
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7Q4I
 | | Crystal structure of DmC1GalT1 in complex with UDP-Mn2+ and the APD-TGalNAc-RP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 1, ... | | Authors: | Gonzalez-Ramirez, A.M, Coelho, H, Companon, I, Grosso, A.S, Yang, Z, Narimatsu, Y, Clausen, H, Marcelo, F, Corzana, F, Hurtado-Guerrero, R. | | Deposit date: | 2021-10-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for the synthesis of the core 1 structure by C1GalT1.
Nat Commun, 13, 2022
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6OWK
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8EM7
 | | Cryo-EM structure of LRP2 at pH 5.2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Beenken, A, Cerutti, G, Fitzpatrick, A.W, Barasch, J, Shapiro, L. | | Deposit date: | 2022-09-27 | | Release date: | 2023-02-08 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Structures of LRP2 reveal a molecular machine for endocytosis.
Cell, 186, 2023
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7PWY
 | | Structure of human dimeric ACMSD in complex with the inhibitor TES-1025 | | Descriptor: | 2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid, 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase, POTASSIUM ION, ... | | Authors: | Cianci, M, Giacche, N, Carotti, A, Liscio, P, Amici, A, Cialabrini, L, De Franco, F, Pellicciari, R, Raffaelli, N. | | Deposit date: | 2021-10-07 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis of Human Dimeric alpha-Amino-beta-Carboxymuconate-epsilon-Semialdehyde Decarboxylase Inhibition With TES-1025.
Front Mol Biosci, 9, 2022
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7ATJ
 | | RECOMBINANT HORSERADISH PEROXIDASE C1A COMPLEX WITH CYANIDE AND FERULIC ACID | | Descriptor: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, CALCIUM ION, CYANIDE ION, ... | | Authors: | Henriksen, A, Smith, A.T, Gajhede, M. | | Deposit date: | 1999-04-26 | | Release date: | 2000-01-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | The structures of the horseradish peroxidase C-ferulic acid complex and the ternary complex with cyanide suggest how peroxidases oxidize small phenolic substrates.
J.Biol.Chem., 274, 1999
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8EM4
 | | Cryo-EM structure of LRP2 at pH 7.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Beenken, A, Cerutti, G, Brasch, J, Fitzpatrick, A.W, Barasch, J, Shapiro, L. | | Deposit date: | 2022-09-26 | | Release date: | 2023-02-08 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Structures of LRP2 reveal a molecular machine for endocytosis.
Cell, 186, 2023
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6OXY
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-19 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OBI
 | | Remarkable rigidity of the single alpha-helical domain of myosin-VI revealed by NMR spectroscopy | | Descriptor: | Myosin-VI | | Authors: | Barnes, A, Shen, Y, Ying, J, Takagi, Y, Torchia, D.A, Sellers, J, Bax, A. | | Deposit date: | 2019-03-20 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Remarkable Rigidity of the Single alpha-Helical Domain of Myosin-VI As Revealed by NMR Spectroscopy.
J.Am.Chem.Soc., 141, 2019
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8CE2
 | | X-ray structure of the adduct formed upon reaction of a B-DNA double helical dodecamer with dirhodium tetraacetate | | Descriptor: | CHLORIDE ION, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, ... | | Authors: | Tito, G, Troisi, R, Ferraro, G, Sica, F, Merlino, A. | | Deposit date: | 2023-02-01 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Dirhodium tetraacetate binding to a B-DNA double helical dodecamer probed by X-ray crystallography and mass spectrometry.
Dalton Trans, 52, 2023
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7MZY
 | | Anaplastic lymphoma kinase (ALK) extracellular fragment of ligand binding region 673-986 | | Descriptor: | ACETATE ION, ALK tyrosine kinase receptor | | Authors: | Reshetnyak, A.V, Sowaileh, M, Miller, D.J, Rossi, P, Myasnikov, A.G, Kalodimos, C.G. | | Deposit date: | 2021-05-24 | | Release date: | 2021-11-24 | | Last modified: | 2021-12-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanism for the activation of the anaplastic lymphoma kinase receptor.
Nature, 600, 2021
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7Q1V
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6MVW
 | | NavAb voltage-gated sodium channel, I217C/F203W | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Ion transport protein, PHOSPHATE ION | | Authors: | Lenaeus, M.J, Catterall, W.A. | | Deposit date: | 2018-10-28 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.198 Å) | | Cite: | Fenestrations control resting-state block of a voltage-gated sodium channel.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8EPJ
 | | Co-crystal structure of Chaetomium glucosidase with compound 17 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-10-05 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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6P0B
 | | Human DNA Ligase 1 (E346A/E592A) Bound to an Adenylated, dideoxy Terminated DNA nick with 200 mM Mg2+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S, Riccio, A.A. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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8C0Z
 | | CryoEM structure of a tungsten-containing aldehyde oxidoreductase from Aromatoleum aromaticum | | Descriptor: | Aldehyde:ferredoxin oxidoreductase,tungsten-containing, BENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Winiarska, A, Ramirez-Amador, F, Hege, D, Gemmecker, Y, Prinz, S, Hochberg, G, Heider, J, Szaleniec, M, Schuller, J.M. | | Deposit date: | 2022-12-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | A bacterial tungsten-containing aldehyde oxidoreductase forms an enzymatic decorated protein nanowire.
Sci Adv, 9, 2023
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8EGV
 | | Co-crystal structure of Chaetomium glucosidase with compound 12 | | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-13 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EHP
 | | Co-crystal structure of Chaetomium glucosidase with compound 13 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8EID
 | | Co-crystal structure of Chaetomium glucosidase with compound 14 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8ELE
 | | Co-crystal structure of Chaetomium glucosidase with compound 16 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-23 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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