6VIY
 
 | | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6P9E
 | | Crystal structure of IL-36gamma complexed to A-552 | | Descriptor: | (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma | | Authors: | Argiriadi, M.A, Todorovic, T, Su, Z, Putman, B, Kakavas, S.J, Salte, K.M, McDonald, H.A, Wetter, J.B, Paulsboe, S.E, Sun, Q, Gerstein, C.E, Medina, L, Sielaff, B, Sadhukhan, R, Stockmann, H, Richardson, P.L, Qiu, W, Henry, R.F, Herold, J.M, Shotwell, J.B, McGaraughty, S.P, Honore, P, Gopalakrishnan, S.M, Sun, C.C, Scott, V.E. | | Deposit date: | 2019-06-10 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis.
Sci Rep, 9, 2019
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3LLT
 | | Crystal structure of PF14_0431, kinase domain. | | Descriptor: | ACETATE ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | | Authors: | Wernimont, A.K, Tempel, W, Lin, Y.H, Loppnau, P, MacKenzie, F, Sullivan, H, Weadge, J, Kozieradzki, I, Cossar, D, Sinesterra, G, Vedadi, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Hutchinson, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-29 | | Release date: | 2010-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of PF14_0431, kinase domain.
TO BE PUBLISHED
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7SIU
 | | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | | Descriptor: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | Longenecker, K.L, Korepanova, A, Qiu, W. | | Deposit date: | 2021-10-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
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7UCX
 | | LRP8 11H1 Fab complexed to a cyclized CR1 peptide | | Descriptor: | 11H1 Fab Heavy chain, 11H1 Fab Light chain, Cyclized CR1 peptide, ... | | Authors: | Argiriadi, M.A, Deng, K, Egan, D, Gao, L, Gizatullin, F, Harlan, J, Karaoglu, D, Qiu, W, Goodearl, A. | | Deposit date: | 2022-03-17 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The use of cyclic peptide antigens to generate LRP8 specific antibodies
Front Drug Discov (Lausanne), 2, 2023
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7UAD
 | | Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484 | | Descriptor: | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M. | | Deposit date: | 2022-03-12 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity.
Nature, 622, 2023
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3JZN
 | | Structure of EED in apo form | | Descriptor: | Polycomb protein EED | | Authors: | Xu, C, Bian, C.B, Ouyang, H, Qiu, W, MacKenzie, F, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-23 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Binding of different histone marks differentially regulates the activity and specificity of polycomb repressive complex 2 (PRC2).
Proc.Natl.Acad.Sci.USA, 107, 2010
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3K27
 | | Complex structure of EED and trimethylated H3K9 | | Descriptor: | HISTONE PEPTIDE, Polycomb protein EED | | Authors: | Bian, C.B, Xu, C, Qiu, W, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-29 | | Release date: | 2009-12-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Binding of different histone marks differentially regulates the activity and specificity of polycomb repressive complex 2 (PRC2).
Proc.Natl.Acad.Sci.USA, 107, 2010
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3K26
 | | Complex structure of EED and trimethylated H3K4 | | Descriptor: | HISTONE PEPTIDE, Polycomb protein EED | | Authors: | Bian, C.B, Xu, C, Qiu, W, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-29 | | Release date: | 2009-12-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Binding of different histone marks differentially regulates the activity and specificity of polycomb repressive complex 2 (PRC2).
Proc.Natl.Acad.Sci.USA, 107, 2010
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3CE7
 | | Crystal structure of toxoplasma specific mitochondrial acyl carrier protein, 59.m03510 | | Descriptor: | Specific mitochondrial acyl carrier protein | | Authors: | Wernimont, A.K, Dong, A, Yang, C, Khuu, C, Lam, A, Brand, V, Kozieradzki, I, Cossar, D, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-28 | | Release date: | 2008-03-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of toxoplasma specific mitochondrial acyl carrier protein, 59.m03510.
To be Published
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3E95
 | | Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a | | Descriptor: | UNKNOWN ATOM OR ION, Ubiquitin carrier protein, Ubiquitin-conjugating enzyme E2 | | Authors: | Wernimont, A.K, Lam, A, Ali, A, Brokx, S, Lin, Y.H, Zhao, Y, Lew, J, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilkstrom, M, BOuntra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Qiu, W, Brand, V.B, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-08-21 | | Release date: | 2008-09-30 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a
TO BE PUBLISHED
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3FB3
 | | Crystal Structure of Trypanosoma Brucei Acetyltransferase, Tb11.01.2886 | | Descriptor: | N-acetyltransferase | | Authors: | Wernimont, A.K, Marino, K, Zhang, A.Z, Ma, D, Lin, Y.H, MacKenzie, F, Kozieradzki, I, Cossar, D, Zhao, Y, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-11-18 | | Release date: | 2008-11-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal Structure of Trypanosoma Brucei Acetyltransferase, Tb11.01.2886
TO BE PUBLISHED
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3F9R
 | | Crystal Structure of Trypanosoma Brucei phosphomannosemutase, TB.10.700.370 | | Descriptor: | MAGNESIUM ION, Phosphomannomutase, SULFATE ION | | Authors: | Wernimont, A.K, Lam, A, Ali, A, Lin, Y.H, Guther, L, Shamshad, A, MacKenzie, F, Bandini, G, Kozieradzki, I, Cossar, D, Zhao, Y, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-11-14 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of Trypanosoma Brucei phosphomannosemutase, TB.10.700.370
To be Published
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7M2F
 | | CDK2 with compound 14 inhibitor with carboxylate | | Descriptor: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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2H01
 | | PY00414- Plasmodium yoelii thioredoxin peroxidase I | | Descriptor: | 2-CYS PEROXIREDOXIN | | Authors: | Artz, J, Qiu, W, Min, J.R, Dong, A, Lew, J, Melone, M, Alam, Z, Weigelt, J, Sundstrom, M, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-05-12 | | Release date: | 2006-05-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of PY00414 - a Plasmodium yoelii thioredoxin peroxidase I
To be Published
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2I81
 | | Crystal Structure of Plasmodium vivax 2-Cys Peroxiredoxin, Reduced | | Descriptor: | 2-Cys Peroxiredoxin | | Authors: | Artz, J.D, Qiu, W, Dong, A, Lew, J, Ren, H, Zhao, Y, Kozieradski, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-08-31 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of Plasmodium vivax 2-Cys Peroxiredoxin, Reduced
To be published
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2OQK
 | | Crystal structure of putative Cryptosporidium parvum translation initiation factor eIF-1A | | Descriptor: | Putative translation initiation factor eIF-1A, SULFATE ION | | Authors: | Dong, A, Lew, J, Zhao, Y, Hassanali, A, Lin, L, Qiu, W, Brokx, S.J, Wasney, G, Vedadi, M, Kozieradzki, I, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Altamentova, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-01-31 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of putative Cryptosporidium parvum translation initiation factor eIF-1A
To be Published
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2OWA
 | | Crystal structure of putative GTPase activating protein for ADP ribosylation factor from Cryptosporidium parvum (cgd5_1040) | | Descriptor: | Arfgap-like finger domain containing protein, ZINC ION | | Authors: | Dong, A, Lew, J, Zhao, Y, Hassanali, A, Lin, L, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-02-15 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of putative GTPase activating protein for ADP ribosylation factor from Cryptosporidium parvum (cgd5_1040)
To be Published
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2PBF
 | | Crystal structure of a putative protein-L-isoaspartate O-methyltransferase beta-aspartate methyltransferase (PCMT) from Plasmodium falciparum in complex with S-adenosyl-L-homocysteine | | Descriptor: | Protein-L-isoaspartate O-methyltransferase beta-aspartate methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Wernimont, A.K, Hassanali, A, Lin, L, Lew, J, Zhao, Y, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-03-28 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a putative protein-L-isoaspartate O-methyltransferase beta-aspartate methyltransferase (PCMT) from Plasmodium falciparum in complex with S-adenosyl-L-homocysteine
To be Published
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2PSS
 | | The structure of Plasmodium falciparum spermidine synthase in its apo-form | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, GLYCEROL, SULFATE ION, ... | | Authors: | Dufe, V.T, Qiu, W, Muller, I.B, Hui, R, Walter, R.D, Al-Karadaghi, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-05-07 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO.
J.Mol.Biol., 373, 2007
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2PT6
 | | The structure of Plasmodium falciparum spermidine synthase in complex with decarboxylated S-adenosylmethionine | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, GLYCEROL, ... | | Authors: | Dufe, V.T, Qiu, W, Muller, I.B, Hui, R, Walter, R.D, Al-Karadaghi, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-05-08 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO.
J.Mol.Biol., 373, 2007
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2PT9
 | | The structure of Plasmodium falciparum spermidine synthase in complex with decarboxylated S-adenosylmethionine and the inhibitor cis-4-methylcyclohexylamine (4MCHA) | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, GLYCEROL, ... | | Authors: | Dufe, V.T, Qiu, W, Muller, I.B, Hui, R, Walter, R.D, Al-Karadaghi, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-05-08 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO.
J.Mol.Biol., 373, 2007
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2PLW
 | | Crystal structure of a ribosomal RNA methyltransferase, putative, from Plasmodium falciparum (PF13_0052). | | Descriptor: | Ribosomal RNA methyltransferase, putative, S-ADENOSYLMETHIONINE, ... | | Authors: | Wernimont, A.K, Hassanali, A, Lin, L, Lew, J, Zhao, Y, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-04-20 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a ribosomal RNA methyltransferase, putative, from Plasmodium falciparum (PF13_0052).
To be Published
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2QNW
 | | Toxoplasma gondii apicoplast-targeted acyl carrier protein | | Descriptor: | Acyl carrier protein, SODIUM ION, SULFATE ION, ... | | Authors: | Lunin, V.V, Wernimont, A, Lew, J, Qiu, W, Lin, L, Hassanali, A, Kozieradzki, I, Zhao, Y, Schapira, M, Bochkarev, A, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Hui, R, Brokx, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-07-19 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toxoplasma gondii apicoplast-targeted acyl carrier protein.
To be Published
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