5O04
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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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5ER5
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![BU of 5er5 by Molmil](/molmil-images/mine/5er5) | Crystal Structure of Calcium-loaded S100B bound to SC1990 | Descriptor: | CALCIUM ION, ETHIDIUM, 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 (1.26 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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2BGE
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![BU of 2bge by Molmil](/molmil-images/mine/2bge) | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | Descriptor: | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1 | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | Deposit date: | 2004-12-21 | Release date: | 2005-05-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2BGD
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![BU of 2bgd by Molmil](/molmil-images/mine/2bgd) | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | Descriptor: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ... | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | Deposit date: | 2004-12-21 | Release date: | 2005-05-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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5DKR
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![BU of 5dkr by Molmil](/molmil-images/mine/5dkr) | Crystal Structure of Calcium-loaded S100B bound to SBi29 | Descriptor: | 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.742 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5DKQ
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![BU of 5dkq by Molmil](/molmil-images/mine/5dkq) | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5DKN
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![BU of 5dkn by Molmil](/molmil-images/mine/5dkn) | Crystal Structure of Calcium-loaded S100B bound to SBi4225 | Descriptor: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.528 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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7Z2B
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![BU of 7z2b by Molmil](/molmil-images/mine/7z2b) | P. berghei kinesin-8B motor domain in AMPPNP state bound to tubulin dimer | Descriptor: | Detyrosinated tubulin alpha-1B chain, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-8, ... | Authors: | Liu, T, Shilliday, F, Cook, A.D, Moores, C.A. | Deposit date: | 2022-02-26 | Release date: | 2022-11-16 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Mechanochemical tuning of a kinesin motor essential for malaria parasite transmission. Nat Commun, 13, 2022
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6DLV
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![BU of 6dlv by Molmil](/molmil-images/mine/6dlv) | Cryo-EM of the GTP-bound human dynamin-1 polymer assembled on the membrane in the super constricted state | Descriptor: | Dynamin-1 | Authors: | Kong, L, Wang, H, Fang, S, Canagarajah, B, Kehr, A.D, Rice, W.J, Hinshaw, J.E. | Deposit date: | 2018-06-02 | Release date: | 2018-08-01 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (10.1 Å) | Cite: | Cryo-EM of the dynamin polymer assembled on lipid membrane. Nature, 560, 2018
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3CIQ
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![BU of 3ciq by Molmil](/molmil-images/mine/3ciq) | A regulatable switch mediates self-association in an immunoglobulin fold | Descriptor: | Beta-2-microglobulin, COPPER (II) ION, L(+)-TARTARIC ACID | Authors: | Calabrese, M.F, Eakin, C.M, Wang, J.M, Miranker, A.D. | Deposit date: | 2008-03-11 | Release date: | 2008-09-02 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A regulatable switch mediates self-association in an immunoglobulin fold. Nat.Struct.Mol.Biol., 15, 2008
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3VGA
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![BU of 3vga by Molmil](/molmil-images/mine/3vga) | Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 3.1 A resolution | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a, antibody fab fragment heavy chain, ... | Authors: | Hino, T, Arakawa, T, Iwanari, H, Yurugi-Kobayashi, T, Ikeda-Suno, C, Nakada-Nakura, Y, Kusano-Arai, O, Weyand, S, Shimamura, T, Nomura, N, Cameron, A.D, Kobayashi, T, Hamakubo, T, Iwata, S, Murata, T. | Deposit date: | 2011-08-04 | Release date: | 2012-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | G-protein-coupled receptor inactivation by an allosteric inverse-agonist antibody Nature, 482, 2012
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2RFV
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![BU of 2rfv by Molmil](/molmil-images/mine/2rfv) | High resolution structure of L-methionine gamma-lyase from Citrobacter freundii | Descriptor: | CHLORIDE ION, Methionine gamma-lyase | Authors: | Nikulin, A.D, Revtovich, S.V, Morozova, E.A, Nevskaya, N.A, Nikonov, S.V, Garber, M.B, Demidkina, T.V. | Deposit date: | 2007-10-02 | Release date: | 2008-08-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.355 Å) | Cite: | High-resolution structure of methionine gamma-lyase from Citrobacter freundii. Acta Crystallogr.,Sect.D, 64, 2008
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1ERJ
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![BU of 1erj by Molmil](/molmil-images/mine/1erj) | CRYSTAL STRUCTURE OF THE C-TERMINAL WD40 DOMAIN OF TUP1 | Descriptor: | TRANSCRIPTIONAL REPRESSOR TUP1 | Authors: | Sprague, E.R, Redd, M.J, Johnson, A.D, Wolberger, C. | Deposit date: | 2000-04-06 | Release date: | 2000-07-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the C-terminal domain of Tup1, a corepressor of transcription in yeast. EMBO J., 19, 2000
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1MNB
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![BU of 1mnb by Molmil](/molmil-images/mine/1mnb) | BIV TAT PEPTIDE (RESIDUES 68-81), NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | BIV TAR RNA, BIV TAT PEPTIDE | Authors: | Puglisi, J.D, Chen, L, Blanchard, S, Frankel, A.D. | Deposit date: | 1996-07-25 | Release date: | 1997-01-27 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of a bovine immunodeficiency virus Tat-TAR peptide-RNA complex. Science, 270, 1995
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6XMK
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![BU of 6xmk by Molmil](/molmil-images/mine/6xmk) | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-06-30 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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6X91
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![BU of 6x91 by Molmil](/molmil-images/mine/6x91) | Crystal structure of MBP-fused human APOBEC1 | Descriptor: | CACODYLATE ION, Maltodextrin-binding protein, C->U-editing enzyme APOBEC-1 chimera, ... | Authors: | Wolfe, A.D, Li, S.-X, Chen, X.S. | Deposit date: | 2020-06-02 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | The structure of APOBEC1 and insights into its RNA and DNA substrate selectivity. NAR Cancer, 2, 2020
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3MKJ
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![BU of 3mkj by Molmil](/molmil-images/mine/3mkj) | Methionine gamma-lyase from Citrobacter freundii with pyridoximine-5'-phosphate | Descriptor: | Methionine gamma-lyase, [5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate | Authors: | Revtovich, S.V, Nikulin, A.D, Morozova, E.A, Demidkina, T.V. | Deposit date: | 2010-04-15 | Release date: | 2010-08-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Exploring methionine gamma-lyase structure-function relationship via microspectrophotometry and X-ray crystallography Biochim.Biophys.Acta, 1814, 2011
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1EI6
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![BU of 1ei6 by Molmil](/molmil-images/mine/1ei6) | CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COMPLEXED WITH PHOSPHONOFORMATE | Descriptor: | L(+)-TARTARIC ACID, PHOSPHONOACETATE HYDROLASE, PHOSPHONOFORMIC ACID, ... | Authors: | Holden, H.M, Benning, M.M, Dunaway-Mariano, D, Kim, A.D. | Deposit date: | 2000-02-24 | Release date: | 2003-11-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of Phosphonoacetate Hydrolase complexed with phosphonoformate To be Published
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4V7H
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![BU of 4v7h by Molmil](/molmil-images/mine/4v7h) | Structure of the 80S rRNA and proteins and P/E tRNA for eukaryotic ribosome based on cryo-EM map of Thermomyces lanuginosus ribosome at 8.9A resolution | Descriptor: | 18S rRNA, 26S ribosomal RNA, 40S ribosomal protein S0(A), ... | Authors: | Taylor, D.J, Devkota, B, Huang, A.D, Topf, M, Narayanan, E, Sali, A, Harvey, S.C, Frank, J. | Deposit date: | 2009-09-22 | Release date: | 2014-07-09 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (8.9 Å) | Cite: | Comprehensive molecular structure of the eukaryotic ribosome. Structure, 17, 2009
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1N2W
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![BU of 1n2w by Molmil](/molmil-images/mine/1n2w) | Solution Structure of 8OG:G mismatch containing duplex | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(8OG)P*GP*CP*G)-3' | Authors: | Thiviyanathan, V, Somasunderam, A.D, Hazra, T.K, Mitra, S, Gorenstein, D.G. | Deposit date: | 2002-10-24 | Release date: | 2002-11-13 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution Structure of a DNA Duplex Containing 8-Hydroxy-2'-Deoxyguanosine Opposite Deoxyguanosine J.Mol.Biol., 325, 2003
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3MB2
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![BU of 3mb2 by Molmil](/molmil-images/mine/3mb2) | Kinetic and Structural Characterization of a Heterohexamer 4-Oxalocrotonate Tautomerase from Chloroflexus aurantiacus J-10-fl: Implications for Functional and Structural Diversity in the Tautomerase Superfamily | Descriptor: | 4-oxalocrotonate tautomerase family enzyme - alpha subunit, 4-oxalocrotonate tautomerase family enzyme - beta subunit, SULFATE ION | Authors: | Burks, E.A, Fleming, C.D, Mesecar, A.D, Whitman, C.P, Pegan, S.D. | Deposit date: | 2010-03-24 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Kinetic and structural characterization of a heterohexamer 4-oxalocrotonate tautomerase from Chloroflexus aurantiacus J-10-fl: implications for functional and structural diversity in the tautomerase superfamily Biochemistry, 49, 2010
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4UX6
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![BU of 4ux6 by Molmil](/molmil-images/mine/4ux6) | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, INDUCIBLE, ... | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | Deposit date: | 2014-08-19 | Release date: | 2014-10-08 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos). Bioorg.Med.Chem.Lett., 21, 2011
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4ZRO
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![BU of 4zro by Molmil](/molmil-images/mine/4zro) | 2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor | Descriptor: | 3C-like proteinase, Bounded inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide, DIMETHYL SULFOXIDE | Authors: | St John, S.E, Mesecar, A.D. | Deposit date: | 2015-05-12 | Release date: | 2015-10-14 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.0566 Å) | Cite: | X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design. Bioorg.Med.Chem.Lett., 25, 2015
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4V2I
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![BU of 4v2i by Molmil](/molmil-images/mine/4v2i) | Biochemical characterization and structural analysis of a new cold- active and salt tolerant esterase from the marine bacterium Thalassospira sp | Descriptor: | ESTERASE/LIPASE, MAGNESIUM ION | Authors: | Santi, C.D, Leiros, H.-K.S, Scala, A.D, Pascale, D.D, Altermark, B, Willassen, N.-P. | Deposit date: | 2014-10-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.686 Å) | Cite: | Biochemical Characterization and Structural Analysis of a New Cold-Active and Salt-Tolerant Esterase from the Marine Bacterium Thalassospira Sp. Extremophiles, 20, 2016
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