5FDR
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![BU of 5fdr by Molmil](/molmil-images/mine/5fdr) | Mcl-1 complexed with small molecule inhibitor | 分子名称: | 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Zhao, B. | 登録日 | 2015-12-16 | 公開日 | 2016-03-02 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem., 59, 2016
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5FI9
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![BU of 5fi9 by Molmil](/molmil-images/mine/5fi9) | Closed form of murine Acid Sphingomyelinase in complex with bisphosphonate inhibitor AbPA | 分子名称: | (1-azanyl-1-phosphono-decyl)phosphonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | 著者 | Gorelik, A, Illes, K, Heinz, L.X, Superti-Furga, G, Nagar, B. | 登録日 | 2015-12-22 | 公開日 | 2016-07-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.543 Å) | 主引用文献 | Crystal structure of mammalian acid sphingomyelinase. Nat Commun, 7, 2016
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5FTL
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![BU of 5ftl by Molmil](/molmil-images/mine/5ftl) | Cryo-EM structure of human p97 bound to ATPgS (Conformation I) | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | 著者 | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | 登録日 | 2016-01-14 | 公開日 | 2016-01-27 | 最終更新日 | 2024-05-08 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5F8N
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![BU of 5f8n by Molmil](/molmil-images/mine/5f8n) | |
5FOL
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![BU of 5fol by Molmil](/molmil-images/mine/5fol) | Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of isoeucine (Ile2AA) | 分子名称: | 2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE, LEUCYL-TRNA SYNTHETASE, PHOSPHATE ION | 著者 | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | 登録日 | 2015-11-24 | 公開日 | 2016-08-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother., 60, 2016
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5F8G
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![BU of 5f8g by Molmil](/molmil-images/mine/5f8g) | Enterovirus 71 Polymerase Elongation Complex (C1S1 Form) | 分子名称: | Genome polyprotein, RNA (35-MER), RNA (5'-R(*UP*GP*UP*UP*CP*GP*AP*CP*GP*AP*GP*AP*GP*AP*GP*A)-3'), ... | 著者 | Shu, B, Gong, P. | 登録日 | 2015-12-09 | 公開日 | 2016-06-22 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | 主引用文献 | Structural basis of viral RNA-dependent RNA polymerase catalysis and translocation Proc.Natl.Acad.Sci.USA, 113, 2016
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5FC1
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![BU of 5fc1 by Molmil](/molmil-images/mine/5fc1) | Murine SMPDL3A in complex with sulfate | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | 著者 | Gorelik, A, Illes, K, Superti-Furga, G, Nagar, B. | 登録日 | 2015-12-14 | 公開日 | 2016-01-27 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.389 Å) | 主引用文献 | Structural Basis for Nucleotide Hydrolysis by the Acid Sphingomyelinase-like Phosphodiesterase SMPDL3A. J.Biol.Chem., 291, 2016
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5FCD
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![BU of 5fcd by Molmil](/molmil-images/mine/5fcd) | Crystal structure of MccD protein | 分子名称: | CHLORIDE ION, MccD, UNK-UNK-UNK-MSE-UNK, ... | 著者 | Nocek, B, Jedrzejczak, R, Anderson, W.F, Severinov, K, Dubiley, S, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2015-12-15 | 公開日 | 2015-12-30 | 最終更新日 | 2017-02-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structure of MccD protein. To Be Published
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5FIB
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![BU of 5fib by Molmil](/molmil-images/mine/5fib) | Open form of murine Acid Sphingomyelinase | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | 著者 | Gorelik, A, Illes, K, Heinz, L.X, Superti-Furga, G, Nagar, B. | 登録日 | 2015-12-22 | 公開日 | 2016-07-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal structure of mammalian acid sphingomyelinase. Nat Commun, 7, 2016
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5FNF
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![BU of 5fnf by Molmil](/molmil-images/mine/5fnf) | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | 分子名称: | 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol, HEAT SHOCK PROTEIN, HSP90-ALPHA, ... | 著者 | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | 登録日 | 2015-11-13 | 公開日 | 2016-11-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Dynamic undocking and the quasi-bound state as tools for drug discovery. Nat Chem, 9, 2017
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5FQ1
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![BU of 5fq1 by Molmil](/molmil-images/mine/5fq1) | |
5FTJ
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![BU of 5ftj by Molmil](/molmil-images/mine/5ftj) | Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor | 分子名称: | 1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE, ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | 著者 | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | 登録日 | 2016-01-14 | 公開日 | 2016-01-27 | 最終更新日 | 2024-05-08 | 実験手法 | ELECTRON MICROSCOPY (2.3 Å) | 主引用文献 | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5FTN
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![BU of 5ftn by Molmil](/molmil-images/mine/5ftn) | Cryo-EM structure of human p97 bound to ATPgS (Conformation III) | 分子名称: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | 著者 | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | 登録日 | 2016-01-14 | 公開日 | 2016-01-27 | 最終更新日 | 2024-05-08 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5F9S
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![BU of 5f9s by Molmil](/molmil-images/mine/5f9s) | Crystal structure of human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma) at 1.7 Angstrom; internal aldimine with PLP in the active site | 分子名称: | PYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | 著者 | Giardina, G, Cutruzzola, F, Borri Voltattorni, C, Cellini, B, Montioli, R. | 登録日 | 2015-12-10 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Radiation damage at the active site of human alanine:glyoxylate aminotransferase reveals that the cofactor position is finely tuned during catalysis. Sci Rep, 7, 2017
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5F8I
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![BU of 5f8i by Molmil](/molmil-images/mine/5f8i) | |
7S1C
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![BU of 7s1c by Molmil](/molmil-images/mine/7s1c) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) | 分子名称: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. | 登録日 | 2021-09-02 | 公開日 | 2023-02-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.949 Å) | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1L
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![BU of 7s1l by Molmil](/molmil-images/mine/7s1l) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) | 分子名称: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | 登録日 | 2021-09-02 | 公開日 | 2023-02-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.623 Å) | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1D
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![BU of 7s1d by Molmil](/molmil-images/mine/7s1d) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) | 分子名称: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | 登録日 | 2021-09-02 | 公開日 | 2023-02-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1F
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![BU of 7s1f by Molmil](/molmil-images/mine/7s1f) | Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) | 分子名称: | 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | 登録日 | 2021-09-02 | 公開日 | 2023-02-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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6LU7
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![BU of 6lu7 by Molmil](/molmil-images/mine/6lu7) | The crystal structure of COVID-19 main protease in complex with an inhibitor N3 | 分子名称: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | 著者 | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | 登録日 | 2020-01-26 | 公開日 | 2020-02-05 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. Nature, 582, 2020
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3U4O
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![BU of 3u4o by Molmil](/molmil-images/mine/3u4o) | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | 分子名称: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | 著者 | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | 登録日 | 2011-10-10 | 公開日 | 2011-12-07 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides. Bioorg.Med.Chem.Lett., 22, 2012
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3UBR
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![BU of 3ubr by Molmil](/molmil-images/mine/3ubr) | Laue structure of Shewanella oneidensis cytochrome-c Nitrite Reductase | 分子名称: | CALCIUM ION, Cytochrome c-552, HEME C | 著者 | Youngblut, M, Judd, E.T, Srajer, V, Sayed, B, Goeltzner, T, Elliott, S, Schmidt, M, Pacheco, A. | 登録日 | 2011-10-24 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Laue crystal structure of Shewanella oneidensis cytochrome c nitrite reductase from a high-yield expression system. J.Biol.Inorg.Chem., 17, 2012
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7PG5
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![BU of 7pg5 by Molmil](/molmil-images/mine/7pg5) | Crystal Structure of PI3Kalpha | 分子名称: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | 著者 | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | 登録日 | 2021-08-13 | 公開日 | 2022-08-24 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.20029068 Å) | 主引用文献 | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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7PG6
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![BU of 7pg6 by Molmil](/molmil-images/mine/7pg6) | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | 著者 | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | 登録日 | 2021-08-13 | 公開日 | 2022-08-24 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.49943733 Å) | 主引用文献 | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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1W5C
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![BU of 1w5c by Molmil](/molmil-images/mine/1w5c) | Photosystem II from Thermosynechococcus elongatus | 分子名称: | 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, BETA-CAROTENE, CHLOROPHYLL A, ... | 著者 | Biesiadka, J, Loll, B, Kern, J, Irrgang, K.-D, Saenger, W. | 登録日 | 2004-08-06 | 公開日 | 2004-12-21 | 最終更新日 | 2014-01-08 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Crystal Structure of Cyanobacterial Photosystem II at 3.2 A Resolution: A Closer Look at the Mn- Cluster Phys.Chem.Chem.Phys., 6, 2004
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