7YXU
 
 | | Crystal structure of agonistic antibody 1618 fab domain bound to human 4-1BB. | | Descriptor: | MANGANESE (II) ION, Tumor necrosis factor receptor superfamily member 9, heavy chain of Fab, ... | | Authors: | Hakansson, M, Rose, N, Petersson, J, Enell Smith, K, Thorolfsson, M, von Schantz, L. | | Deposit date: | 2022-02-16 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The Bispecific Tumor Antigen-Conditional 4-1BB x 5T4 Agonist, ALG.APV-527, Mediates Strong T-Cell Activation and Potent Antitumor Activity in Preclinical Studies.
Mol.Cancer Ther., 22, 2023
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5JS9
 | | Uncleaved prefusion optimized gp140 trimer with an engineered 8-residue HR1 turn bound to broadly neutralizing antibodies 8ANC195 and PGT128 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kong, L, Wilson, I.A. | | Deposit date: | 2016-05-07 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (6.918 Å) | | Cite: | Uncleaved prefusion-optimized gp140 trimers derived from analysis of HIV-1 envelope metastability.
Nat Commun, 7, 2016
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5C0T
 | | Crystal structure of the mercury-bound form of MerB mutant D99S | | Descriptor: | Alkylmercury lyase, BROMIDE ION, MERCURY (II) ION | | Authors: | Wahba, H.M, Lecoq, L, Stevenson, M, Mansour, A, Cappadocia, L, Lafrance-Vanasse, J, Wilkinson, K.J, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | Deposit date: | 2015-06-12 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural and Biochemical Characterization of a Copper-Binding Mutant of the Organomercurial Lyase MerB: Insight into the Key Role of the Active Site Aspartic Acid in Hg-Carbon Bond Cleavage and Metal Binding Specificity.
Biochemistry, 55, 2016
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5MTK
 | | Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199) | | Descriptor: | (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2017-01-09 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Playing against the odds: scaffold hopping from 3D-fragments
To Be Published
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1PVL
 | | STRUCTURE OF THE PANTON-VALENTINE LEUCOCIDIN F COMPONENT FROM STAPHYLOCOCCUS AUREUS | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, LEUCOCIDIN | | Authors: | Pedelacq, J.D, Mourey, L, Maveyraud, L, Prevost, G, Samama, J.P. | | Deposit date: | 1999-01-12 | | Release date: | 1999-06-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of a Staphylococcus aureus leucocidin component (LukF-PV) reveals the fold of the water-soluble species of a family of transmembrane pore-forming toxins.
Structure Fold.Des., 7, 1999
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5JSA
 | | Uncleaved prefusion optimized gp140 trimer with an engineered 10-residue HR1 turn bound to broadly neutralizing antibodies 8ANC195 and PGT128 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kong, L, Wilson, I.A. | | Deposit date: | 2016-05-07 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (6.308 Å) | | Cite: | Uncleaved prefusion-optimized gp140 trimers derived from analysis of HIV-1 envelope metastability.
Nat Commun, 7, 2016
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5JOP
 | | Crystal structure of anti-glycan antibody Fab14.22 in complex with Streptococcus pneumoniae serotype 14 tetrasaccharide at 1.75 A | | Descriptor: | Fab 14.22 light chain, Fab14.22 heavy chain, GLYCEROL, ... | | Authors: | Sarkar, A, Irimia, A, Teyton, L, Wilson, I.A. | | Deposit date: | 2016-05-02 | | Release date: | 2017-03-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | T cells control the generation of nanomolar-affinity anti-glycan antibodies.
J. Clin. Invest., 127, 2017
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5MMN
 | | E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea | | Descriptor: | 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B | | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | | Deposit date: | 2016-12-12 | | Release date: | 2017-04-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
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5MTW
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5MMO
 | | E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester | | Descriptor: | DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate | | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | | Deposit date: | 2016-12-12 | | Release date: | 2017-04-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
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5MMV
 | | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1) | | Descriptor: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2016-12-12 | | Release date: | 2017-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
To Be Published
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5MWJ
 | | Structure Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1 | | Descriptor: | DIMETHYL SULFOXIDE, Transducin-like enhancer protein 1, pepide inhibtor | | Authors: | McGrath, S, Tortorici, M, Vidler, L, Drouin, L, Westwood, I, Gimeson, P, Van Montfort, R, Hoelder, S. | | Deposit date: | 2017-01-18 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1.
Chemistry, 23, 2017
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5MWW
 | | Sigma1.1 domain of sigmaA from Bacillus subtilis | | Descriptor: | RNA polymerase sigma factor SigA | | Authors: | Zachrdla, M, Padrta, P, Rabatinova, A, Sanderova, H, Barvik, I, Krasny, L, Zidek, L. | | Deposit date: | 2017-01-20 | | Release date: | 2017-06-14 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Solution structure of domain 1.1 of the sigma (A) factor from Bacillus subtilis is preformed for binding to the RNA polymerase core.
J. Biol. Chem., 292, 2017
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5JCJ
 | | Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7) | | Descriptor: | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2016-04-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5JXR
 | | Crystal structure of MtISWI | | Descriptor: | CHLORIDE ION, Chromatin-remodeling complex ATPase-like protein | | Authors: | Chen, Z, Yan, L. | | Deposit date: | 2016-05-13 | | Release date: | 2016-12-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.404 Å) | | Cite: | Structure and regulation of the chromatin remodeller ISWI
Nature, 540, 2016
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5N2N
 | | Crystal structure of the receiver domain of the histidine kinase CKI1 from Arabidopsis thaliana complexed with Mg2+ and BeF3- | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, Histidine kinase CKI1, MAGNESIUM ION | | Authors: | Otrusinova, O, Demo, G, Padrta, P, Jasenakova, Z, Pekarova, B, Gelova, Z, Szmitkowska, A, Kaderavek, P, Jansen, S, Zachrdla, M, Klumpler, T, Marek, J, Hritz, J, Janda, L, Iwai, H, Wimmerova, M, Hejatko, J, Zidek, L. | | Deposit date: | 2017-02-08 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conformational dynamics are a key factor in signaling mediated by the receiver domain of a sensor histidine kinase from Arabidopsis thaliana.
J. Biol. Chem., 292, 2017
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5M1W
 | | Structure of a stable G-hairpin | | Descriptor: | DNA (5'-D(*GP*TP*GP*TP*GP*GP*GP*TP*GP*TP*G)-3') | | Authors: | Gajarsky, M, Zivkovic, M.L, Stadlbauer, P, Pagano, B, Fiala, R, Amato, J, Tomaska, L, Sponer, J, Plavec, J, Trantirek, L. | | Deposit date: | 2016-10-11 | | Release date: | 2017-03-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of a Stable G-Hairpin.
J. Am. Chem. Soc., 139, 2017
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5JHG
 | | Crystal structure of the complex between the human RhoA and the DH/PH domain of human ARHGEF11 | | Descriptor: | GLYCEROL, Rho guanine nucleotide exchange factor 11, Transforming protein RhoA | | Authors: | Wang, R, Chen, Q, Zhang, H, Yan, Z, Li, J, Miao, L, Wang, F. | | Deposit date: | 2016-04-21 | | Release date: | 2017-04-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystallization and preliminary X-ray crystallographic analysis of a small GTPase RhoA bound with its inhibitor and ARHGEF11
To Be Published
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3PCQ
 | | Femtosecond X-ray protein Nanocrystallography | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Chapman, H.N, Fromme, P, Barty, A, White, T.A, Kirian, R.A, Aquila, A, Hunter, M.S, Schulz, J, Deponte, D.P, Weierstall, U, Doak, R.B, Maia, F.R.N.C, Martin, A.V, Schlichting, I, Lomb, L, Coppola, N, Shoeman, R.L, Epp, S.W, Hartmann, R, Rolles, D, Rudenko, A, Foucar, L, Kimmel, N, Weidenspointner, G, Holl, P, Liang, M, Barthelmess, M, Caleman, C, Boutet, S, Bogan, M.J, Krzywinski, J, Bostedt, C, Bajt, S, Gumprecht, L, Rudek, B, Erk, B, Schmidt, C, Homke, A, Reich, C, Pietschner, D, Struder, L, Hauser, G, Gorke, H, Ullrich, J, Herrmann, S, Schaller, G, Schopper, F, Soltau, H, Kuhnel, K.-U, Messerschmidt, M, Bozek, J.D, Hau-Riege, S.P, Frank, M, Hampton, C.Y, Sierra, R, Starodub, D, Williams, G.J, Hajdu, J, Timneanu, N, Seibert, M.M, Andreasson, J, Rocker, A, Jonsson, O, Svenda, M, Stern, S, Nass, K, Andritschke, R, Schroter, C.-D, Krasniqi, F, Bott, M, Schmidt, K.E, Wang, X, Grotjohann, I, Holton, J.M, Barends, T.R.M, Neutze, R, Marchesini, S, Fromme, R, Schorb, S, Rupp, D, Adolph, M, Gorkhover, T, Andersson, I, Hirsemann, H, Potdevin, G, Graafsma, H, Nilsson, B, Spence, J.C.H. | | Deposit date: | 2010-10-21 | | Release date: | 2011-02-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (8.984 Å) | | Cite: | Femtosecond X-ray protein nanocrystallography.
Nature, 470, 2011
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3BCP
 | | Crystal Structure of The Swapped non covalent form of P19A/L28Q/N67D BS-RNase | | Descriptor: | Seminal ribonuclease | | Authors: | Merlino, A, Ercole, C, Picone, D, Pizzo, E, Mazzarella, L, Sica, F. | | Deposit date: | 2007-11-13 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The buried diversity of bovine seminal ribonuclease: shape and cytotoxicity of the swapped non-covalent form of the enzyme
J.Mol.Biol., 376, 2008
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8HQS
 | | Cryo-EM structure of 8-subunit Smc5/6 head region | | Descriptor: | DNA repair protein KRE29, Non-structural maintenance of chromosome element 3, Non-structural maintenance of chromosome element 4, ... | | Authors: | Qian, L, Jun, Z, Xiang, Z, Tong, C, Wang, Z, Duo, J, Zhenguo, C, Wang, L. | | Deposit date: | 2022-12-14 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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8I4U
 | | Cryo-EM structure of 5-subunit Smc5/6 hinge region | | Descriptor: | E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, Structural maintenance of chromosomes protein 6 | | Authors: | Qian, L, Jun, Z, Xiang, Z, Wang, Z, Tong, C, Duo, J, Zhenguo, C, Wang, L. | | Deposit date: | 2023-01-21 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (6.73 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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5NJ6
 | | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution | | Descriptor: | Fab3949 H, Fab3949 L, Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2 | | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | | Deposit date: | 2017-03-28 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
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5LV5
 | | Crystal structure of mouse PRMT6 in complex with inhibitor LH1458 | | Descriptor: | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium, Protein arginine N-methyltransferase 6 | | Authors: | Cura, V, Marechal, N, Troffer-Charlier, N, Halby, L, Arimondo, P, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-09-12 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Hijacking DNA methyltransferase transition state analogues to produce chemical scaffolds for PRMT inhibitors.
Philos. Trans. R. Soc. Lond., B, Biol. Sci., 373, 2018
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5CXS
 | | Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with MES | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Purine nucleoside phosphorylase | | Authors: | Torini, J.R, Romanello, L, Bird, L, Owens, R, Brandao-Neto, J, Pereira, H.M. | | Deposit date: | 2015-07-29 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The molecular structure of Schistosoma mansoni PNP isoform 2 provides insights into the nucleoside selectivity of PNPs.
PLoS ONE, 13, 2018
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