199D
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![BU of 199d by Molmil](/molmil-images/mine/199d) | Solution structure of the monoalkylated mitomycin c-DNA complex | Descriptor: | CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER, DNA (5'-D(*(DI)P*CP*AP*CP*GP*TP*CP*(DI)P*T)-3'), DNA (5'-D(*AP*CP*GP*AP*CP*GP*TP*GP*C)-3') | Authors: | Sastry, M, Fiala, R, Lipman, R, Tomasz, M, Patel, D.J. | Deposit date: | 1994-12-01 | Release date: | 1995-02-07 | Last modified: | 2024-03-13 | Method: | SOLUTION NMR | Cite: | Solution structure of the monoalkylated mitomycin C-DNA complex. J.Mol.Biol., 247, 1995
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6ADF
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![BU of 6adf by Molmil](/molmil-images/mine/6adf) | Structure of HEWL co-crystallised with TEMED | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | Authors: | Seyedarabi, A, Seraj, Z. | Deposit date: | 2018-07-31 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | The aroma of TEMED as an activation and stabilizing signal for the antibacterial enzyme HEWL. Plos One, 15, 2020
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6E6M
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![BU of 6e6m by Molmil](/molmil-images/mine/6e6m) | Crystal structure of human cellular retinol-binding protein 1 in complex with cannabidiorcin (CBDO) | Descriptor: | (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol, Retinol-binding protein 1 | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | Deposit date: | 2018-07-25 | Release date: | 2019-02-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1. Acs Chem.Biol., 14, 2019
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5RM0
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![BU of 5rm0 by Molmil](/molmil-images/mine/5rm0) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1492796719 | Descriptor: | Helicase, PHOSPHATE ION, ZINC ION, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-16 | Release date: | 2020-09-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.909 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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2Z1S
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![BU of 2z1s by Molmil](/molmil-images/mine/2z1s) | Beta-glucosidase B from paenibacillus polymyxa complexed with cellotetraose | Descriptor: | Beta-glucosidase B, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Isorna, P, Sanz-Aparicio, J. | Deposit date: | 2007-05-12 | Release date: | 2007-10-02 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Crystal Structures of Paenibacillus polymyxa beta-Glucosidase B Complexes Reveal the Molecular Basis of Substrate Specificity and Give New Insights into the Catalytic Machinery of Family I Glycosidases J.Mol.Biol., 371, 2007
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7Z1L
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![BU of 7z1l by Molmil](/molmil-images/mine/7z1l) | Structure of yeast RNA Polymerase III Pre-Termination Complex (PTC) | Descriptor: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, DNA-directed RNA polymerase III subunit RPC1, DNA-directed RNA polymerase III subunit RPC10, ... | Authors: | Girbig, M, Mueller, C.W. | Deposit date: | 2022-02-24 | Release date: | 2022-08-31 | Last modified: | 2022-09-21 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Architecture of the yeast Pol III pre-termination complex and pausing mechanism on poly(dT) termination signals. Cell Rep, 40, 2022
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6E3G
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![BU of 6e3g by Molmil](/molmil-images/mine/6e3g) | Structure of RORgt in complex with a novel agonist. | Descriptor: | (5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide, 1,2-ETHANEDIOL, Nuclear receptor ROR-gamma, ... | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2018-07-13 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gamma t (ROR gamma t) Agonist Structure-Based Functionality Switching Approach from In House ROR gamma t Inverse Agonist to ROR gamma t Agonist. J.Med.Chem., 62, 2019
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6E5T
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![BU of 6e5t by Molmil](/molmil-images/mine/6e5t) | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiorcin (Abn-CBDO) | Descriptor: | (1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | Deposit date: | 2018-07-23 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1. Acs Chem.Biol., 14, 2019
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7Z1M
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![BU of 7z1m by Molmil](/molmil-images/mine/7z1m) | Structure of yeast RNA Polymerase III Elongation Complex (EC) | Descriptor: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, DNA-directed RNA polymerase III subunit RPC1, DNA-directed RNA polymerase III subunit RPC10, ... | Authors: | Girbig, M, Mueller, C.W. | Deposit date: | 2022-02-24 | Release date: | 2022-08-31 | Last modified: | 2022-09-21 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Architecture of the yeast Pol III pre-termination complex and pausing mechanism on poly(dT) termination signals. Cell Rep, 40, 2022
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5ZU3
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![BU of 5zu3 by Molmil](/molmil-images/mine/5zu3) | Effect of mutation (R554K) on FAD modification in Aspergillus oryzae RIB40formate oxidase | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Formate oxidase, ... | Authors: | Mikami, B, Uchida, H, Doubayashi, D. | Deposit date: | 2018-05-06 | Release date: | 2019-05-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The microenvironment surrounding FAD mediates its conversion to 8-formyl-FAD in Aspergillus oryzae RIB40 formate oxidase. J.Biochem., 166, 2019
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4B7D
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![BU of 4b7d by Molmil](/molmil-images/mine/4b7d) | |
6A93
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![BU of 6a93 by Molmil](/molmil-images/mine/6a93) | Crystal structure of 5-HT2AR in complex with risperidone | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | Authors: | Kimura, T.K, Asada, H, Inoue, A, Kadji, F.M.N, Im, D, Mori, C, Arakawa, T, Hirata, K, Nomura, Y, Nomura, N, Aoki, J, Iwata, S, Shimamura, T. | Deposit date: | 2018-07-11 | Release date: | 2019-02-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine. Nat.Struct.Mol.Biol., 26, 2019
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5RS7
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![BU of 5rs7 by Molmil](/molmil-images/mine/5rs7) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000034618676 | Descriptor: | 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5ER4
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![BU of 5er4 by Molmil](/molmil-images/mine/5er4) | Crystal Structure of Calcium-loaded S100B bound to SC0025 | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | Deposit date: | 2015-11-13 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.813 Å) | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography. Acta Crystallogr D Struct Biol, 72, 2016
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5XEZ
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![BU of 5xez by Molmil](/molmil-images/mine/5xez) | Structure of the Full-length glucagon class B G protein-coupled receptor | 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-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide, ... | Authors: | Zhang, H, Qiao, A, Yang, D, Yang, L, Dai, A, de Graaf, C, Reedtz-Runge, S, Dharmarajan, V, Zhang, H, Han, G.W, Grant, T, Sierra, R, Weierstall, U, Nelson, G, Liu, W, Wu, Y, Ma, L, Cai, X, Lin, G, Wu, X, Geng, Z, Dong, Y, Song, G, Griffin, P, Lau, J, Cherezov, V, Yang, H, Hanson, M, Stevens, R, Jiang, H, Wang, M, Zhao, Q, Wu, B. | Deposit date: | 2017-04-06 | Release date: | 2017-05-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of the full-length glucagon class B G-protein-coupled receptor. Nature, 546, 2017
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5XGN
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![BU of 5xgn by Molmil](/molmil-images/mine/5xgn) | Crystal structure of EGFR 696-1022 T790M/C797S in complex with Go6976 | Descriptor: | 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2017-04-14 | Release date: | 2017-10-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural pharmacological studies on EGFR T790M/C797S. Biochem. Biophys. Res. Commun., 488, 2017
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4B7S
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![BU of 4b7s by Molmil](/molmil-images/mine/4b7s) | |
5EHQ
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![BU of 5ehq by Molmil](/molmil-images/mine/5ehq) | mAChE-anti TZ2PA5 complex | 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, 6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, ... | Authors: | Bourne, Y, Marchot, P. | Deposit date: | 2015-10-28 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase. J.Am.Chem.Soc., 138, 2016
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5EPG
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![BU of 5epg by Molmil](/molmil-images/mine/5epg) | Human aldehyde oxidase SNP S1271L | Descriptor: | Aldehyde oxidase, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Coelho, C, Romao, M.J, Santos-Silva, T. | Deposit date: | 2015-11-11 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.39 Å) | Cite: | Optimization of the Expression of Human Aldehyde Oxidase for Investigations of Single-Nucleotide Polymorphisms. Drug Metab.Dispos., 44, 2016
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6XSV
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![BU of 6xsv by Molmil](/molmil-images/mine/6xsv) | |
5XO7
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![BU of 5xo7 by Molmil](/molmil-images/mine/5xo7) | Crystal structure of a novel ZEN lactonase mutant with ligand a | Descriptor: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, lactonase for protein | Authors: | Zheng, Y.Y, Liu, W.T, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2017-05-27 | Release date: | 2018-05-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal Structure of a Mycoestrogen-Detoxifying Lactonase from Rhinocladiella mackenziei: Molecular Insight into ZHD Substrate Selectivity Acs Catalysis, 8, 2018
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5SDP
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![BU of 5sdp by Molmil](/molmil-images/mine/5sdp) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2277255954 | Descriptor: | 5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | PanDDA analysis group deposition To Be Published
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7YXA
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![BU of 7yxa by Molmil](/molmil-images/mine/7yxa) | XFEL crystal structure of the human sphingosine 1 phosphate receptor 5 in complex with ONO-5430608 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid, ... | Authors: | Lyapina, E, Marin, E, Gusach, A, Orekhov, P, Gerasimov, A, Luginina, A, Vakhrameev, D, Ergasheva, M, Kovaleva, M, Khusainov, G, Khorn, P, Shevtsov, M, Kovalev, K, Okhrimenko, I, Bukhdruker, S, Popov, P, Hu, H, Weierstall, U, Liu, W, Cho, Y, Gushchin, I, Rogachev, A, Bourenkov, G, Park, S, Park, G, Huyn, H.J, Park, J, Gordeliy, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | Deposit date: | 2022-02-15 | Release date: | 2022-08-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for receptor selectivity and inverse agonism in S1P 5 receptors. Nat Commun, 13, 2022
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5SDD
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![BU of 5sdd by Molmil](/molmil-images/mine/5sdd) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434879 | Descriptor: | 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDM
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![BU of 5sdm by Molmil](/molmil-images/mine/5sdm) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1328078283 | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION, N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.039 Å) | Cite: | PanDDA analysis group deposition To Be Published
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