8AJ4
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![BU of 8aj4 by Molmil](/molmil-images/mine/8aj4) | X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure A') | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene], Lysozyme, ... | Authors: | Paolillo, M, Merlino, A, Ferraro, G. | Deposit date: | 2022-07-27 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem., 61, 2022
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8AJ3
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![BU of 8aj3 by Molmil](/molmil-images/mine/8aj3) | X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure A) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene, 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene], ... | Authors: | Paolillo, M, Merlino, A, Ferraro, G. | Deposit date: | 2022-07-27 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem., 61, 2022
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8AJ5
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![BU of 8aj5 by Molmil](/molmil-images/mine/8aj5) | X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure B) | Descriptor: | ACETATE ION, Lysozyme, NITRATE ION, ... | Authors: | Paolillo, M, Merlino, A, Ferraro, G. | Deposit date: | 2022-07-27 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem., 61, 2022
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6YH0
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![BU of 6yh0 by Molmil](/molmil-images/mine/6yh0) | Marasmius oreades agglutinin (MOA) in complex with the truncated PVPRAHS synthetic substrate | Descriptor: | Agglutinin, CALCIUM ION, CHLORIDE ION, ... | Authors: | Cordara, G, Manna, D, Krengel, U. | Deposit date: | 2020-03-28 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Crystal structure of MOA in complex with a peptide fragment: A protease caught in flagranti . Curr Res Struct Biol, 2, 2020
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8AMI
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![BU of 8ami by Molmil](/molmil-images/mine/8ami) | Crystal structure of AUGUGGCAU duplex with barium ions (model 2) | Descriptor: | BARIUM ION, RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3'), SODIUM ION | Authors: | Kiliszek, A, Rypniewski, W. | Deposit date: | 2022-08-03 | Release date: | 2022-11-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure and thermodynamics of a UGG motif interacting with Ba2+ and other metal ions: accommodating changes in the RNA structure and the presence of a G(syn)-G(syn) pair. Rna, 29, 2022
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6PHV
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![BU of 6phv by Molmil](/molmil-images/mine/6phv) | SpAga galactose product complex structure | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alpha-galactosidase, ... | Authors: | Pluvinage, B, Boraston, A.B. | Deposit date: | 2019-06-25 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system. J.Biol.Chem., 294, 2019
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8B3T
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![BU of 8b3t by Molmil](/molmil-images/mine/8b3t) | Hen Egg White Lysozyme 4s in situ crystallization | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | Deposit date: | 2022-09-16 | Release date: | 2022-11-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules. Iucrj, 10, 2023
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8B3U
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![BU of 8b3u by Molmil](/molmil-images/mine/8b3u) | Hen Egg White Lysozyme 6s in situ crystallization | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | Deposit date: | 2022-09-16 | Release date: | 2022-11-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules. Iucrj, 10, 2023
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8B3V
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![BU of 8b3v by Molmil](/molmil-images/mine/8b3v) | Hen Egg White Lysozyme 8s in situ crystallization | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | Deposit date: | 2022-09-16 | Release date: | 2022-11-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules. Iucrj, 10, 2023
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8B2J
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![BU of 8b2j by Molmil](/molmil-images/mine/8b2j) | Crystal structure of human STING in complex with ADU-S100 | Descriptor: | (1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol, CALCIUM ION, SODIUM ION, ... | Authors: | Nawrotek, A, Vuillard, L, Miallau, L. | Deposit date: | 2022-09-14 | Release date: | 2022-11-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | Crystal structure of human STING in complex with ADU-S100 To Be Published
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8B3L
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![BU of 8b3l by Molmil](/molmil-images/mine/8b3l) | Hen Egg White Lysozyme 2s in situ crystallization | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | Deposit date: | 2022-09-16 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules. Iucrj, 10, 2023
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6YMM
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![BU of 6ymm by Molmil](/molmil-images/mine/6ymm) | |
8AI7
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![BU of 8ai7 by Molmil](/molmil-images/mine/8ai7) | Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | 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, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | Deposit date: | 2022-07-25 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead. Eur.J.Med.Chem., 247, 2023
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5O42
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![BU of 5o42 by Molmil](/molmil-images/mine/5o42) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Heine, A, Braun, F, Klebe, G, Marchais-Oberwinkler, S. | Deposit date: | 2017-05-25 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors. Eur J Med Chem, 155, 2018
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8B2B
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![BU of 8b2b by Molmil](/molmil-images/mine/8b2b) | Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative | Descriptor: | (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid, 3-dehydroquinate dehydratase, SODIUM ION | Authors: | Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2022-09-13 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight. Front Mol Biosci, 10, 2023
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6CPN
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![BU of 6cpn by Molmil](/molmil-images/mine/6cpn) | Crystal structure of DR11 presenting the RQ13 peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Gag polyprotein, ... | Authors: | Farenc, C, Gras, S, Rossjohn, J. | Deposit date: | 2018-03-13 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | CD4+T cell-mediated HLA class II cross-restriction in HIV controllers. Sci Immunol, 3, 2018
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6Y02
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![BU of 6y02 by Molmil](/molmil-images/mine/6y02) | Thrombin in complex with 13k | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Thrombin in complex with 13k To be published
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8AEB
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![BU of 8aeb by Molmil](/molmil-images/mine/8aeb) | SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... | Authors: | Hanoulle, X, Charton, J, Deprez, B. | Deposit date: | 2022-07-12 | Release date: | 2023-03-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
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8AHQ
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![BU of 8ahq by Molmil](/molmil-images/mine/8ahq) | VirD/holo-ACP5b of Streptomyces virginiae complex | Descriptor: | 1,2-ETHANEDIOL, 4'-PHOSPHOPANTETHEINE, CHLORIDE ION, ... | Authors: | Collin, S, Gruez, A. | Deposit date: | 2022-07-22 | Release date: | 2023-03-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis. Nat Commun, 14, 2023
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6CXF
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![BU of 6cxf by Molmil](/molmil-images/mine/6cxf) | |
6CYM
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![BU of 6cym by Molmil](/molmil-images/mine/6cym) | |
6CPL
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![BU of 6cpl by Molmil](/molmil-images/mine/6cpl) | Crystal structure of DR11 presenting the gag293 epitope | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Farenc, C, Gras, S, Rossjohn, J. | Deposit date: | 2018-03-13 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | CD4+T cell-mediated HLA class II cross-restriction in HIV controllers. Sci Immunol, 3, 2018
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8AFV
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![BU of 8afv by Molmil](/molmil-images/mine/8afv) | DaArgC3 - Engineered Formyl Phosphate Reductase with 3 substitutions (S178V, G182V, L233I) | Descriptor: | N-acetyl-gamma-glutamyl-phosphate reductase, SODIUM ION | Authors: | Pfister, P, Nattermann, M, Zarzycki, J, Erb, T.J. | Deposit date: | 2022-07-18 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | N-acetyl-gamma-glutamyl-phosphate reductase of Denitrovibrio acetiphilus To Be Published
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4Y9V
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![BU of 4y9v by Molmil](/molmil-images/mine/4y9v) | Gp54 tailspike of Acinetobacter baumannii bacteriophage AP22 in complex with A. baumannii capsular saccharide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-alpha-D-fucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-mannopyranuronic acid, CHLORIDE ION, ... | Authors: | Buth, S.A, Shneider, M.M, Leiman, P.G. | Deposit date: | 2015-02-17 | Release date: | 2017-02-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Structure of Acinetobacter baumannii bacteriophage AP22 polysaccharide degrading lyase in complex with A. baumannii capsular saccharide at 0.9 A resolution TO BE PUBLISHED
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6Y9H
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![BU of 6y9h by Molmil](/molmil-images/mine/6y9h) | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-03-09 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) To be published
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