2LIE
| NMR structure of the lectin CCL2 | Descriptor: | CCL2 lectin | Authors: | Schubert, M, Walti, M.A, Egloff, P, Bleuler-Martinez, S, Aebi, M, Allain, F.F.-H, Kunzler, M. | Deposit date: | 2011-08-29 | Release date: | 2012-06-06 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Plasticity of the beta-Trefoil Protein Fold in the Recognition and Control of Invertebrate Predators and Parasites by a Fungal Defence System Plos Pathog., 8, 2012
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4FM4
| Wild Type Fe-type Nitrile Hydratase from Comamonas testosteroni Ni1 | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit, ... | Authors: | Kuhn, M.L, Martinez, S, Gumataotao, N, Bornscheuer, U, Liu, D, Holz, R.C. | Deposit date: | 2012-06-15 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.384 Å) | Cite: | The Fe-type nitrile hydratase from Comamonas testosteroni Ni1 does not require an activator accessory protein for expression in Escherichia coli. Biochem.Biophys.Res.Commun., 424, 2012
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1MC0
| Regulatory Segment of Mouse 3',5'-Cyclic Nucleotide Phosphodiesterase 2A, Containing the GAF A and GAF B Domains | Descriptor: | 3',5'-cyclic nucleotide phosphodiesterase 2A, CYCLIC GUANOSINE MONOPHOSPHATE | Authors: | Martinez, S, Wu, A, Glavas, N, Tang, X, Turley, S, Hol, W, Beavo, J. | Deposit date: | 2002-08-04 | Release date: | 2002-10-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | The two GAF domains in phosphodiesterase 2A have distinct roles in dimerization and in cGMP binding. Proc.Natl.Acad.Sci.USA, 99, 2002
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4OB1
| Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | Deposit date: | 2014-01-06 | Release date: | 2014-11-26 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile. J.Am.Chem.Soc., 136, 2014
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4OB2
| Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | Deposit date: | 2014-01-06 | Release date: | 2014-11-26 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile. J.Am.Chem.Soc., 136, 2014
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4OB0
| Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Phenyl Boronic Acid | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | Deposit date: | 2014-01-06 | Release date: | 2014-11-26 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile. J.Am.Chem.Soc., 136, 2014
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4OB3
| Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila : A Reference Structure to Boronic Acid Inhibition of Nitrile Hydratase | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | Deposit date: | 2014-01-06 | Release date: | 2014-11-26 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile. J.Am.Chem.Soc., 136, 2014
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7OT6
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282 | Descriptor: | (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine, DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-09 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7OTX
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-257 | Descriptor: | (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7OUT
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264 | Descriptor: | (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-13 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7OTK
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233 | Descriptor: | (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7OTA
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230 | Descriptor: | ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-09 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7OTN
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 | Descriptor: | (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7OTZ
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 | Descriptor: | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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6TPA
| CDK8/CyclinC in complex with drug ETP-50775 | Descriptor: | (2~{R})-butane-1,2-diol, 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea, Cyclin-C, ... | Authors: | Munoz, I.G, Pastor, J, Martinez, S. | Deposit date: | 2019-12-12 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors. Eur.J.Med.Chem., 201, 2020
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7AII
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AHX
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-25 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AIG
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AIJ
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AIF
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AID
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR | Descriptor: | D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-26 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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4HPG
| Crystal structure of a glycosylated beta-1,3-glucanase (HEV B 2), an allergen from Hevea brasiliensis | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-1,3-glucanase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Rodriguez-Romero, A, Hernandez-Santoyo, A. | Deposit date: | 2012-10-23 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5364 Å) | Cite: | Structural analysis of the endogenous glycoallergen Hev b 2 (endo-beta-1,3-glucanase) from Hevea brasiliensis and its recognition by human basophils. Acta Crystallogr.,Sect.D, 70, 2014
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5O0U
| Crystal structure of tarantula venom peptide Protoxin-II | Descriptor: | 1,2-ETHANEDIOL, Beta/omega-theraphotoxin-Tp2a, CHLORIDE ION | Authors: | Tabor, A, McCarthy, S, Reyes, F.E. | Deposit date: | 2017-05-17 | Release date: | 2017-09-13 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | The Role of Disulfide Bond Replacements in Analogues of the Tarantula Toxin ProTx-II and Their Effects on Inhibition of the Voltage-Gated Sodium Ion Channel Nav1.7. J.Am.Chem.Soc., 139, 2017
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4O3Y
| Crystal structure of the vaccine antigen Transferrin Binding Protein B (TbpB) mutant Arg-179-Glu from Actinobacillus pleuropneumoniae H87 | Descriptor: | ACETATE ION, GLYCEROL, Outer membrane protein; transferrin-binding protein | Authors: | Calmettes, C, Yu, R.H, Schryvers, A.B, Moraes, T.F. | Deposit date: | 2013-12-18 | Release date: | 2015-01-14 | Last modified: | 2015-03-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Nonbinding site-directed mutants of transferrin binding protein B exhibit enhanced immunogenicity and protective capabilities. Infect.Immun., 83, 2015
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4O4X
| Crystal structure of the vaccine antigen Transferrin Binding Protein B (TbpB) double mutant Tyr-167-Ala and Trp-176-Ala from Haemophilus parasuis Hp5 | Descriptor: | GLYCEROL, SODIUM ION, SULFATE ION, ... | Authors: | Calmettes, C, Yu, R.H, Schryvers, A.B, Moraes, T.F. | Deposit date: | 2013-12-19 | Release date: | 2015-01-14 | Last modified: | 2015-03-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Nonbinding site-directed mutants of transferrin binding protein B exhibit enhanced immunogenicity and protective capabilities. Infect.Immun., 83, 2015
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