7T3Z
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![BU of 7t3z by Molmil](/molmil-images/mine/7t3z) | Structure of MERS 3CL protease in complex with inhibitor 9c | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T48
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![BU of 7t48 by Molmil](/molmil-images/mine/7t48) | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2021-12-09 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7AY2
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![BU of 7ay2 by Molmil](/molmil-images/mine/7ay2) | Crystal structure of truncated USP1-UAF1 reacted with ubiquitin-prg | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 1, WD repeat-containing protein 48, ... | Authors: | Arkinson, C, Rennie, M.L, Walden, H. | Deposit date: | 2020-11-10 | Release date: | 2021-03-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of FANCD2 deubiquitination by USP1-UAF1. Nat.Struct.Mol.Biol., 28, 2021
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7TD3
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![BU of 7td3 by Molmil](/molmil-images/mine/7td3) | Sphingosine-1-phosphate receptor 1-Gi complex bound to S1P | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Liu, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | Deposit date: | 2021-12-30 | Release date: | 2022-02-09 | Last modified: | 2022-02-23 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate. Nat Commun, 13, 2022
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7T5Y
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![BU of 7t5y by Molmil](/molmil-images/mine/7t5y) | E. coli dihydroorotate dehydrogenase bound to the inhibitor HMNQ | Descriptor: | 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one, Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, ... | Authors: | Horwitz, S.M, Ambarian, J.A, Davis, K.M. | Deposit date: | 2021-12-13 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines. Rsc Chem Biol, 3, 2022
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4HQV
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![BU of 4hqv by Molmil](/molmil-images/mine/4hqv) | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-10-26 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor. Plos One, 8, 2013
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7B04
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![BU of 7b04 by Molmil](/molmil-images/mine/7b04) | Structure of Nitrite oxidoreductase (Nxr) from the anammox bacterium Kuenenia stuttgartiensis. | Descriptor: | CALCIUM ION, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Moreno-Chicano, T, Dietl, A, Akram, M, Barends, T.R.M. | Deposit date: | 2020-11-18 | Release date: | 2021-07-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Structural and functional characterization of the intracellular filament-forming nitrite oxidoreductase multiprotein complex Nat Microbiol, 2021
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7T6B
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![BU of 7t6b by Molmil](/molmil-images/mine/7t6b) | Structure of S1PR2-heterotrimeric G13 signaling complex | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Li, X, Chen, H. | Deposit date: | 2021-12-13 | Release date: | 2022-04-06 | Last modified: | 2022-06-29 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structure of S1PR2-heterotrimeric G 13 signaling complex. Sci Adv, 8, 2022
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7B39
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![BU of 7b39 by Molmil](/molmil-images/mine/7b39) | Allene-Based Design of a Noncalcemic Vitamin D Receptor Agonist | Descriptor: | (1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2020-11-29 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Design, Synthesis, Evaluation and Structure of Allenic 1 alpha ,25-Dihydroxyvitamin D 3 Analogs with Locked Mobility at C-17. Chemistry, 27, 2021
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4IFG
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![BU of 4ifg by Molmil](/molmil-images/mine/4ifg) | Crystal structure of TgCDPK1 with inhibitor bound | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Calmodulin-domain protein kinase 1, UNKNOWN ATOM OR ION | Authors: | El Bakkouri, M, Tempel, W, Crandall, I, Massad, T, Loppnau, P, Graslund, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kain, K, Hui, R, Structural Genomics Consortium (SGC) | Deposit date: | 2012-12-14 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal structure of TgCDPK1 with inhibitor bound To be Published
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4GH0
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![BU of 4gh0 by Molmil](/molmil-images/mine/4gh0) | Crystal structure of D48V mutant of human GLTP bound with 12:0 monosulfatide | Descriptor: | Glycolipid transfer protein, N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide, PENTADECANE | Authors: | Samygina, V.R, Cabo-Bilbao, A, Ochoa-Lizarralde, B, Popov, A.N, Malinina, L. | Deposit date: | 2012-08-07 | Release date: | 2013-04-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D, 69, 2013
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7T3N
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![BU of 7t3n by Molmil](/molmil-images/mine/7t3n) | R184Q/E191Q mutant of rat vesicular glutamate transporter 2 (VGLUT2) | Descriptor: | (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID, (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, Vesicular glutamate transporter 2 | Authors: | Li, F, Stroud, R.M, Edwards, R.H. | Deposit date: | 2021-12-08 | Release date: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Substrate Recognition, Directional Flux, and Allostery in a Synaptic Vesicle Glutamate Transporter To Be Published
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7T9U
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![BU of 7t9u by Molmil](/molmil-images/mine/7t9u) | Crystal structure of hSTING with an agonist (SHR169224) | Descriptor: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | Authors: | Chowdhury, R, Miller, M. | Deposit date: | 2021-12-20 | Release date: | 2022-12-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis. Sci Rep, 12, 2022
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7B2P
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![BU of 7b2p by Molmil](/molmil-images/mine/7b2p) | Cryo-EM structure of complement C4b in complex with nanobody B5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C4 alpha chain, ... | Authors: | Oosterheert, W, De la O Becerra, K.I, Gros, P. | Deposit date: | 2020-11-27 | Release date: | 2022-03-02 | Last modified: | 2022-05-04 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | Multifaceted Activities of Seven Nanobodies against Complement C4b. J Immunol., 208, 2022
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7B2M
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![BU of 7b2m by Molmil](/molmil-images/mine/7b2m) | Cryo-EM structure of complement C4b in complex with nanobody E3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-C4b nanobody E3, Complement C4 alpha chain, ... | Authors: | Oosterheert, W, De la O Becerra, K.I, van den Bos, R.M, Gros, P. | Deposit date: | 2020-11-27 | Release date: | 2022-03-02 | Last modified: | 2022-05-04 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | Multifaceted Activities of Seven Nanobodies against Complement C4b. J Immunol., 208, 2022
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7B2Q
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![BU of 7b2q by Molmil](/molmil-images/mine/7b2q) | Cryo-EM structure of complement C4b in complex with nanobody B12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-C4b nanobody B12, ... | Authors: | Oosterheert, W, De la O Becerra, K.I, Gros, P. | Deposit date: | 2020-11-27 | Release date: | 2022-03-02 | Last modified: | 2022-05-04 | Method: | ELECTRON MICROSCOPY (3.76 Å) | Cite: | Multifaceted Activities of Seven Nanobodies against Complement C4b. J Immunol., 208, 2022
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7T9D
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![BU of 7t9d by Molmil](/molmil-images/mine/7t9d) | Crystal structure of dehaloperoxidase B in complex with -(-) limonene oxide | Descriptor: | (1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane, Dehaloperoxidase B, GLYCEROL, ... | Authors: | de Serran, V.S, Ghiladi, R.A, Malewschik, T, Yun, D. | Deposit date: | 2021-12-18 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes To Be Published
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7T9E
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![BU of 7t9e by Molmil](/molmil-images/mine/7t9e) | Crystal structure of dehaloperoxidase B in complex with +(-)-limonene oxide | Descriptor: | (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane, Dehaloperoxidase B, GLYCEROL, ... | Authors: | de Serrano, V.S, Ghiladi, R.A, Malewschik, T, Yun, D. | Deposit date: | 2021-12-18 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes To Be Published
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4FJR
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![BU of 4fjr by Molmil](/molmil-images/mine/4fjr) | Mode of interaction of Merocyanine 540 with HEW Lysozyme | Descriptor: | 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid, CHLORIDE ION, Lysozyme C | Authors: | Mitra, P, Banerjee, M, Basu, S, Biswas, S. | Deposit date: | 2012-06-12 | Release date: | 2013-07-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Mode of interaction of Merocyanine 540 dye with lysozyme To be Published
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4FOB
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![BU of 4fob by Molmil](/molmil-images/mine/4fob) | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1 | Descriptor: | ALK tyrosine kinase receptor, N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-06-20 | Release date: | 2012-07-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer. J.Med.Chem., 55, 2012
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6ZRZ
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![BU of 6zrz by Molmil](/molmil-images/mine/6zrz) | Crystal structure of 5-dimethylallyl tryptophan synthase from Streptomyces coelicolor in complex with DMASPP and Trp | Descriptor: | DMATS type aromatic prenyltransferase, S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate, TRYPTOPHAN | Authors: | Ostertag, E, Broger, K, Stehle, T, Zocher, G. | Deposit date: | 2020-07-15 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Reprogramming Substrate and Catalytic Promiscuity of Tryptophan Prenyltransferases. J.Mol.Biol., 433, 2020
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4H4C
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![BU of 4h4c by Molmil](/molmil-images/mine/4h4c) | IspH in complex with (E)-4-fluoro-3-methylbut-2-enyl diphosphate | Descriptor: | (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | Authors: | Span, I, Eisenreich, W, Jauch, J, Bacher, A, Groll, M. | Deposit date: | 2012-09-17 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein IspH. Angew.Chem.Int.Ed.Engl., 52, 2013
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7SNU
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![BU of 7snu by Molmil](/molmil-images/mine/7snu) | Crystal structure of ShHTL7 from Striga hermonthica in complex with strigolactone antagonist RG6 | Descriptor: | 2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol, ACETATE ION, GLYCEROL, ... | Authors: | Arellano-Saab, A, Stogios, P.J, Skarina, T, Yim, V, Savchenko, A, McCourt, P. | Deposit date: | 2021-10-28 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | A novel strigolactone receptor antagonist provides insights into the structural inhibition, conditioning, and germination of the crop parasite Striga. J.Biol.Chem., 298, 2022
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4GXD
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![BU of 4gxd by Molmil](/molmil-images/mine/4gxd) | Crystal structure of D48V mutant of human GLTP bound with 12:0 disulfatide | Descriptor: | Glycolipid transfer protein, N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide | Authors: | Samygina, V.R, Ochoa-Lizarralde, B, Popov, A.N, Malinina, L. | Deposit date: | 2012-09-04 | Release date: | 2013-04-10 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D, 69, 2013
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4GXG
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![BU of 4gxg by Molmil](/molmil-images/mine/4gxg) | Crystal structure of human GLTP bound with 12:0 monosulfatide (orthorhombic form; four subunits in asymmetric unit) | Descriptor: | Glycolipid transfer protein, N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide | Authors: | Samygina, V.R, Cabo-Bilbao, A, Goni-de-Cerio, F, Popov, A.N, Malinina, L. | Deposit date: | 2012-09-04 | Release date: | 2013-04-10 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D, 69, 2013
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