7MYU
 
 | | BACE-1 in complex with compound #22 | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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6S09
 | | C-terminally extended and N-terminally truncated variant of FimA E. coli at 1.5 Angstrom resolution | | Descriptor: | ACETIC ACID, FimA, SODIUM ION, ... | | Authors: | Zyla, D, Echeverria, B, Glockshuber, R. | | Deposit date: | 2019-06-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Donor strand sequence, rather than donor strand orientation, determines the stability and non-equilibrium folding of the type 1 pilus subunit FimA.
J.Biol.Chem., 295, 2020
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8E59
 | | Human L-type voltage-gated calcium channel Cav1.3 in the presence of Amiodarone at 3.1 Angstrom resolution | | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-08-20 | | Release date: | 2022-12-07 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels.
Cell, 185, 2022
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6XZE
 | | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | | Deposit date: | 2020-02-04 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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4Y1Z
 | | Complex of human Galectin-1 and Galbeta1-4(6CO2)GlcNAc | | Descriptor: | Galectin-1, beta-D-galactopyranose-(1-4)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic acid | | Authors: | Lin, H.Y, Hsieh, T.J, Lin, C.H. | | Deposit date: | 2015-02-09 | | Release date: | 2016-04-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range
To Be Published
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7LWA
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8WY1
 | | The structure of cyclization domain in cyclic beta-1,2-glucan synthase from Thermoanaerobacter italicus | | Descriptor: | Glycosyltransferase 36 | | Authors: | Tanaka, N, Saito, R, Kobayashi, K, Nakai, H, Kamo, S, Kuramochi, K, Taguchi, H, Nakajima, M, Masaike, T. | | Deposit date: | 2023-10-30 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Functional and structural analysis of a cyclization domain in a cyclic beta-1,2-glucan synthase.
Appl.Microbiol.Biotechnol., 108, 2024
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8E57
 | | Rabbit L-type voltage-gated calcium channel Cav1.1 in the presence of Amiodarone and 100 microM MNI-1 at 2.8 Angstrom resolution | | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-08-20 | | Release date: | 2022-12-07 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels.
Cell, 185, 2022
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9B2I
 | | Structure of the quorum quenching lactonase GcL G156P mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9B2J
 | | Structure of the quorum quenching lactonase GcL I237M mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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7LW7
 | | Human Exonuclease 5 crystal structure | | Descriptor: | 1,2-ETHANEDIOL, Exonuclease V, GLYCEROL, ... | | Authors: | Tsai, C.L, Tainer, J.A. | | Deposit date: | 2021-02-27 | | Release date: | 2021-07-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | EXO5-DNA structure and BLM interactions direct DNA resection critical for ATR-dependent replication restart.
Mol.Cell, 81, 2021
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7LW9
 | | Human Exonuclease 5 crystal structure in complex with ssDNA, Sm, and Na | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DNA (5'-D(*AP*TP*TP*GP*CP*TP*GP*AP*AP*GP*GP*G)-3'), ... | | Authors: | Tsai, C.L, Tainer, J.A. | | Deposit date: | 2021-02-28 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | EXO5-DNA structure and BLM interactions direct DNA resection critical for ATR-dependent replication restart.
Mol.Cell, 81, 2021
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7LW8
 | | Human Exonuclease 5 crystal structure in complex with a ssDNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), Exonuclease V, ... | | Authors: | Tsai, C.L, Tainer, J.A. | | Deposit date: | 2021-02-28 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | EXO5-DNA structure and BLM interactions direct DNA resection critical for ATR-dependent replication restart.
Mol.Cell, 81, 2021
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5NWA
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8E56
 | | Rabbit L-type voltage-gated calcium channel Cav1.1 in the presence of Amiodarone at 2.8 Angstrom resolution | | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-08-20 | | Release date: | 2022-12-07 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels.
Cell, 185, 2022
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6RRW
 | | GOLGI ALPHA-MANNOSIDASE II in complex with (2R,3R,4R,5S)-1-(5-{[4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)benzyl]oxy}pentyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol | | Descriptor: | (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, Alpha-mannosidase 2, ZINC ION | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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9MG6
 | | Structure of Saccharomyces cerevisiae mRNA cap (guanine-N7) methyltransferase variant, Abd1-K163R-K311R-F387Y-Y416F, in complex with sinefungin and GTP | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-TRIPHOSPHATE, SINEFUNGIN, ... | | Authors: | Nilson, D.J, Ghosh, A. | | Deposit date: | 2024-12-10 | | Release date: | 2025-07-09 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for sensitivity and acquired resistance of fungal cap guanine-N7 methyltransferases to the antifungal antibiotic sinefungin.
Nucleic Acids Res., 53, 2025
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8E58
 | | Rabbit L-type voltage-gated calcium channel Cav1.1 in the presence of Amiodarone and 1 mM MNI-1 at 3.0 Angstrom resolution | | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-08-20 | | Release date: | 2022-12-07 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels.
Cell, 185, 2022
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4Y22
 | | Complex of human Galectin-1 and (3OSO3)Galbeta1-3GlcNAc | | Descriptor: | 3-O-sulfo-beta-D-galactopyranose-(1-3)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, Galectin-1 | | Authors: | Lin, H.Y, Hsieh, T.J, Lin, C.H. | | Deposit date: | 2015-02-09 | | Release date: | 2016-04-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range
To Be Published
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5Y86
 | | Crystal structure of kinase | | Descriptor: | 1,2-ETHANEDIOL, 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE, Dual specificity tyrosine-phosphorylation-regulated kinase 3, ... | | Authors: | Kim, K.L, Cha, J.S, Cho, Y.S, Kim, H.Y, Chang, N.P, Cho, H.S. | | Deposit date: | 2017-08-18 | | Release date: | 2018-05-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Human Dual-Specificity Tyrosine-Regulated Kinase 3 Reveals New Structural Features and Insights into its Auto-phosphorylation
J. Mol. Biol., 430, 2018
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4Y1Y
 | | Complex of human Galectin-1 and (6OSO3)Galbeta1-3GlcNAc | | Descriptor: | Galectin-1, beta-D-galactopyranose-(1-3)-methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside | | Authors: | Lin, H.Y, Hsieh, T.J, Lin, C.H. | | Deposit date: | 2015-02-09 | | Release date: | 2016-04-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range
To Be Published
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6RZX
 | | Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA | | Descriptor: | 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kugler, M, Brynda, J, Rezacova, P. | | Deposit date: | 2019-06-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA).
SLAS Discov, 25, 2020
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6Z65
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | Descriptor: | CITRIC ACID, NAD kinase 1, ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2020-05-27 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | New Chemical Probe Targeting Bacterial NAD Kinase.
Molecules, 25, 2020
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7BLI
 | | Notum-Bepridil complex | | Descriptor: | 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jonees, E.Y. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Notum Fragment Screen
To Be Published
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1D39
 | | COVALENT MODIFICATION OF GUANINE BASES IN DOUBLE STRANDED DNA: THE 1.2 ANGSTROMS Z-DNA STRUCTURE OF D(CGCGCG) IN THE PRESENCE OF CUCL2 | | Descriptor: | COPPER (II) ION, DNA (5'-D(*CP*(CU)GP*CP*(CU)GP*CP*(CU)G)-3'), SODIUM ION | | Authors: | Kagawa, T.F, Geierstanger, B.H, Wang, A.H.-J, Ho, P.S. | | Deposit date: | 1991-05-07 | | Release date: | 1992-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Covalent modification of guanine bases in double-stranded DNA. The 1.2-A Z-DNA structure of d(CGCGCG) in the presence of CuCl2.
J.Biol.Chem., 266, 1991
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