8B4F
 
 | | Crystal structure of human cathepsin L forming a thiohemiacetal with N-Boc-2-aminoacetaldehyde | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8B45
 | | Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4 | | Descriptor: | 1,2-ETHANEDIOL, CC-Tri-(UbUc)4, SODIUM ION, ... | | Authors: | Kumar, P, Martin, F.J.O, Dawson, W.M, Zieleniewski, F, Woolfson, D.N. | | Deposit date: | 2022-09-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4
To Be Published
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5O6Z
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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6ZJX
 | | Cold-adapted beta-D-galactosidase from Arthrobacter sp. 32cB mutant D207A in complex with saccharose | | Descriptor: | ACETATE ION, Beta-galactosidase, MALONATE ION, ... | | Authors: | Rutkiewicz, M, Bujacz, A, Bujacz, G. | | Deposit date: | 2020-06-29 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Mapping the Transglycosylation Relevant Sites of Cold-Adapted beta-d-Galactosidase fromArthrobactersp. 32cB.
Int J Mol Sci, 21, 2020
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6Z8C
 | | Crystal Structure of the Voltage-Gated Sodium Channel NavMs (F208L) in complex with N-desmethyltamoxifen (3.2 A resolution) | | Descriptor: | 2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine, DODECAETHYLENE GLYCOL, HEGA-10, ... | | Authors: | Sula, A, Hollingworth, D, Wallace, B.A. | | Deposit date: | 2020-06-02 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A tamoxifen receptor within a voltage-gated sodium channel.
Mol.Cell, 81, 2021
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8B4V
 | | X-ray structure of furin (PCSK3) in complex with benzamidine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, CALCIUM ION, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2022-09-21 | | Release date: | 2023-10-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
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8B4W
 | | X-ray structure of furin (PCSK3) in complex with 1H-isoindol-3-amine | | Descriptor: | 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2022-09-21 | | Release date: | 2023-10-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
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8B4X
 | | X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-R-Tle-K-6-(aminomethyl)-3-amino-isoindol | | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Dahms, S.O, Brandstetter, H. | | Deposit date: | 2022-09-21 | | Release date: | 2023-10-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.
Chemmedchem, 19, 2024
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8B5D
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8B5E
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8B5M
 | | Crystal structure of GH47 alpha-1,2-mannosidase from Caulobacter K31 strain in complex with cyclosulfamidate inhibitor | | Descriptor: | (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxathiazole-4,5,6-triol, CALCIUM ION, Mannosyl-oligosaccharide 1,2-alpha-mannosidase, ... | | Authors: | Males, A, Davies, G.J. | | Deposit date: | 2022-09-23 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | GH47 and Cyclosulfamidate
To Be Published
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6ZXT
 | | High resolution crystal structure of chloroplastic ribose-5-phosphate isomerase from Chlamydomonas reinhardtii | | Descriptor: | Ribose-5-phosphate isomerase, SODIUM ION, SULFATE ION | | Authors: | Le Moigne, T, Crozet, P, Lemaire, S.D, Henri, J. | | Deposit date: | 2020-07-30 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High-Resolution Crystal Structure of Chloroplastic Ribose-5-Phosphate Isomerase from Chlamydomonas reinhardtii -An Enzyme Involved in the Photosynthetic Calvin-Benson Cycle.
Int J Mol Sci, 21, 2020
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6ZXU
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6QCK
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB262 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-12-28 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
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6ZYR
 | | Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine L-anti-1b | | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-02 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
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5O6X
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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8BAI
 | | The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. | | Descriptor: | CYANOCOBALAMIN, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Whittaker, J, Martinez Felices, J.M, Guskov, A, Slotboom, D.J. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin.
To Be Published
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6Z2E
 | | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone | | Descriptor: | (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Zhang, L, Hilgenfeld, R. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone
To Be Published
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8BDC
 | | Human apo TRPM8 in a closed state (composite map) | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CHOLESTEROL HEMISUCCINATE, SODIUM ION, ... | | Authors: | Palchevskyi, S, Czarnocki-Cieciura, M, Vistoli, G, Gervasoni, S, Nowak, E, Beccari, A.R, Nowotny, M, Talarico, C. | | Deposit date: | 2022-10-19 | | Release date: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Structure of human TRPM8 channel.
Commun Biol, 6, 2023
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8BGB
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8BTY
 | | Structure of the active form of ScpB, the C5a-peptidase from Streptococcus agalactiae. | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, C5a peptidase, CALCIUM ION, ... | | Authors: | Kagawa, T.F, Cooney, J.C, Miclot, T, Cullen, R. | | Deposit date: | 2022-11-30 | | Release date: | 2023-11-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The 1.7 angstrom crystal structure of the C5a peptidase from Streptococcus agalactiae (ScpB) reveals an active site competent for catalysis.
Proteins, 92, 2024
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6CX7
 | | Structure of alpha-GSA[12,6P] bound by CD1d and in complex with the Va14Vb8.2 TCR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Wang, J, Zajonc, D. | | Deposit date: | 2018-04-02 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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6QFE
 | | Crystal Structure of Human Kallikrein 5 in complex with GSK144 | | 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-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
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7ZHE
 | | Crystal structure of CtaZ from Ruminiclostridium cellulolyticum | | Descriptor: | GLYCEROL, SODIUM ION, Transcription activator effector binding | | Authors: | Gude, F, Molloy, E.M, Horch, T, Dell, M, Dunbar, K.L, Krabbe, J, Groll, M, Hertweck, C. | | Deposit date: | 2022-04-06 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Specialized Polythioamide-Binding Protein Confers Antibiotic Self-Resistance in Anaerobic Bacteria.
Angew.Chem.Int.Ed.Engl., 61, 2022
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8BJ2
 | | Crystal structure of Medicago truncatula histidinol-phosphate aminotransferase (HISN6) in the closed state | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, SODIUM ION, ... | | Authors: | Rutkiewicz, M, Ruszkowski, M. | | Deposit date: | 2022-11-03 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Insights into the substrate specificity, structure, and dynamics of plant histidinol-phosphate aminotransferase (HISN6).
Plant Physiol Biochem., 196, 2023
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