2Y77
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![BU of 2y77 by Molmil](/molmil-images/mine/2y77) | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate | Descriptor: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2011-01-28 | Release date: | 2011-08-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors. J. Med. Chem., 54, 2011
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2YG2
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![BU of 2yg2 by Molmil](/molmil-images/mine/2yg2) | Structure of apolioprotein M in complex with Sphingosine 1-Phosphate | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, APOLIPOPROTEIN M, CITRATE ANION | Authors: | Christoffersen, C, Obinata, H, Gowda, S, Galvani, S, Ahnstrom, J, Sevvana, M, Egerer-Sieber, C, Muller, Y.A, Hla, T, Nielsen, L, Dahlback, B. | Deposit date: | 2011-04-11 | Release date: | 2011-06-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Endothelium-Protective Sphingosine-1-Phosphate Provided by Hdl-Associated Apolipoprotein M. Proc.Natl.Acad.Sci.USA, 108, 2011
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2XD9
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![BU of 2xd9 by Molmil](/molmil-images/mine/2xd9) | STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-4,6,7-Trihydroxy-2-((E)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid | Descriptor: | (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Paz, S, Tizon, L, Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, van Raaij, M.J, Lamb, H, Hawkins, A.R, Lapthorn, A.J, Castedo, L, Gonzalez-Bello, C. | Deposit date: | 2010-04-30 | Release date: | 2010-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Tetrahydrobenzothiophene derivatives: conformationally restricted inhibitors of type II dehydroquinase. ChemMedChem, 6, 2011
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2XFQ
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![BU of 2xfq by Molmil](/molmil-images/mine/2xfq) | Rasagiline-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline | Descriptor: | (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine, 2-(2-BENZOFURANYL)-2-IMIDAZOLINE, Amine oxidase [flavin-containing] B, ... | Authors: | Bonivento, D, Milczek, E.M, McDonald, G.R, Binda, C, Holt, A, Edmondson, D.E, Mattevi, A. | Deposit date: | 2010-05-26 | Release date: | 2010-10-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potentiation of ligand binding through cooperative effects in monoamine oxidase B. J. Biol. Chem., 285, 2010
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6GHP
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![BU of 6ghp by Molmil](/molmil-images/mine/6ghp) | 14-3-3sigma in complex with a TASK3 peptide stabilized by semi-synthetic natural product FC-NAc | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, Potassium channel subfamily K member 9, ... | Authors: | Andrei, S.A, de Vink, P.J, Brunsveld, L, Ottmann, C, Higuchi, Y. | Deposit date: | 2018-05-08 | Release date: | 2018-08-01 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rationally Designed Semisynthetic Natural Product Analogues for Stabilization of 14-3-3 Protein-Protein Interactions. Angew. Chem. Int. Ed. Engl., 57, 2018
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6IB0
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![BU of 6ib0 by Molmil](/molmil-images/mine/6ib0) | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7, TETRAETHYLENE GLYCOL | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | Deposit date: | 2018-11-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors. J.Med.Chem., 62, 2019
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2ZMJ
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![BU of 2zmj by Molmil](/molmil-images/mine/2zmj) | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | Descriptor: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | Deposit date: | 2008-04-19 | Release date: | 2008-09-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism J.Med.Chem., 51, 2008
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2ZK5
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![BU of 2zk5 by Molmil](/molmil-images/mine/2zk5) | Human peroxisome proliferator-activated receptor gamma ligand binding domain complexed with nitro-233 | Descriptor: | 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Waku, T, Shiraki, T, Oyama, T, Fujimoto, Y, Morikawa, K. | Deposit date: | 2008-03-12 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structural insight into PPARgamma activation through covalent modification with endogenous fatty acids J.Mol.Biol., 385, 2009
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2ZYP
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![BU of 2zyp by Molmil](/molmil-images/mine/2zyp) | X-ray structure of hen egg-white lysozyme with poly(allyl amine) | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | Authors: | Ito, L, Tomita, S, Yamaguchi, H, Shiraki, K. | Deposit date: | 2009-01-27 | Release date: | 2009-02-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | X-ray structure of hen egg-white lysozyme with poly(allyl amine) to be published
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2ZXC
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![BU of 2zxc by Molmil](/molmil-images/mine/2zxc) | Ceramidase complexed with C2 | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, MAGNESIUM ION, ... | Authors: | Okano, H, Inoue, T, Okino, N, Kakuta, Y, Matsumura, H, Ito, M. | Deposit date: | 2008-12-22 | Release date: | 2009-02-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanistic insights into the hydrolysis and synthesis of ceramide by neutral ceramidase. J.Biol.Chem., 284, 2009
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3A2O
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![BU of 3a2o by Molmil](/molmil-images/mine/3a2o) | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | Deposit date: | 2009-05-26 | Release date: | 2010-03-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (0.88 Å) | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket. J.Med.Chem., 52, 2009
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8DL3
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![BU of 8dl3 by Molmil](/molmil-images/mine/8dl3) | Crystal structure of the human queuine salvage enzyme DUF2419, complexed 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, Queuosine salvage protein | Authors: | Hung, S.-H, Swairjo, M.A. | Deposit date: | 2022-07-06 | Release date: | 2022-12-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate. Nucleic Acids Res., 51, 2023
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8D1Y
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![BU of 8d1y by Molmil](/molmil-images/mine/8d1y) | |
8ED7
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![BU of 8ed7 by Molmil](/molmil-images/mine/8ed7) | cryo-EM structure of TRPM3 ion channel in apo state | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, Transient receptor potential cation channel, subfamily M, ... | Authors: | Zhao, C, MacKinnon, R. | Deposit date: | 2022-09-03 | Release date: | 2022-11-02 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural and functional analyses of a GPCR-inhibited ion channel TRPM3. Neuron, 111, 2023
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8ED8
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![BU of 8ed8 by Molmil](/molmil-images/mine/8ed8) | cryo-EM structure of TRPM3 ion channel in the presence of PIP2 and PregS, state 1 | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, SODIUM ION, ... | Authors: | Zhao, C, MacKinnon, R. | Deposit date: | 2022-09-03 | Release date: | 2022-11-02 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural and functional analyses of a GPCR-inhibited ion channel TRPM3. Neuron, 111, 2023
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8ED9
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![BU of 8ed9 by Molmil](/molmil-images/mine/8ed9) | cryo-EM structure of TRPM3 ion channel in the presence with PIP2 and PregS, state 2 | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, SODIUM ION, ... | Authors: | Zhao, C, MacKinnon, R. | Deposit date: | 2022-09-03 | Release date: | 2022-11-09 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural and functional analyses of a GPCR-inhibited ion channel TRPM3. Neuron, 111, 2023
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8DSO
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![BU of 8dso by Molmil](/molmil-images/mine/8dso) | Structure of cIAP1, BTK and BCCov | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | Authors: | Schiemer, J.S, Calabrese, M.F. | Deposit date: | 2022-07-22 | Release date: | 2023-03-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun, 14, 2023
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8DSF
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![BU of 8dsf by Molmil](/molmil-images/mine/8dsf) | Structure of cIAP1 with BCCov | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Schiemer, J.S, Calabrese, M.F. | Deposit date: | 2022-07-22 | Release date: | 2023-03-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation. Nat Commun, 14, 2023
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8DO3
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![BU of 8do3 by Molmil](/molmil-images/mine/8do3) | Cryo-EM structure of the human Sec61 complex inhibited by eeyarestatin I | Descriptor: | N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | Authors: | Park, E, Itskanov, S. | Deposit date: | 2022-07-12 | Release date: | 2023-05-24 | Last modified: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules. Nat.Chem.Biol., 19, 2023
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8EPS
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![BU of 8eps by Molmil](/molmil-images/mine/8eps) | |
8ETO
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![BU of 8eto by Molmil](/molmil-images/mine/8eto) | Co-crystal structure of Chaetomium glucosidase with compound 25 | Descriptor: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol, 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: | 2022-10-17 | 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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8EOI
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![BU of 8eoi by Molmil](/molmil-images/mine/8eoi) | Structure of a human EMC:human Cav1.2 channel complex in GDN detergent | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Chen, Z, Mondal, A, Abderemane-Ali, F, Minor, D.L. | Deposit date: | 2022-10-03 | Release date: | 2023-05-24 | Last modified: | 2023-07-26 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | EMC chaperone-Ca V structure reveals an ion channel assembly intermediate. Nature, 619, 2023
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8EX6
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![BU of 8ex6 by Molmil](/molmil-images/mine/8ex6) | Human S1P transporter Spns2 in an inward-facing open conformation (state 1*) | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2 | Authors: | Ahmed, S, Zhao, H, Dai, Y, Lee, C.H. | Deposit date: | 2022-10-24 | Release date: | 2023-05-31 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.54 Å) | Cite: | Structural and functional insights into Spns2-mediated transport of sphingosine-1-phosphate. Cell, 186, 2023
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8EX4
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![BU of 8ex4 by Molmil](/molmil-images/mine/8ex4) | Human S1P transporter Spns2 in an inward-facing open conformation (state 1) | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2 | Authors: | Ahmed, S, Zhao, H, Dai, Y, Lee, C.H. | Deposit date: | 2022-10-24 | Release date: | 2023-05-31 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | Structural and functional insights into Spns2-mediated transport of sphingosine-1-phosphate. Cell, 186, 2023
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8FO4
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![BU of 8fo4 by Molmil](/molmil-images/mine/8fo4) | |