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1CYA
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BU of 1cya by Molmil
NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
Descriptor: CYCLOSPORIN A
Authors:Fesik, S.W.
Deposit date:1992-02-24
Release date:1994-01-31
Last modified:2024-06-05
Method:SOLUTION NMR
Cite:NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Biochemistry, 30, 1991
1CYB
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BU of 1cyb by Molmil
NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
Descriptor: CYCLOSPORIN A
Authors:Fesik, S.W.
Deposit date:1992-02-24
Release date:1994-01-31
Last modified:2024-06-05
Method:SOLUTION NMR
Cite:NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Biochemistry, 30, 1991
9BCG
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BU of 9bcg by Molmil
Myeloid cell leukemia-1 (Mcl-1) complexed with compound
Descriptor: 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Zhao, B, Fesik, S.W.
Deposit date:2024-04-09
Release date:2024-08-07
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor That Demonstrates Potent In Vivo Activities in Mouse Models of Hematological and Solid Tumors.
J.Med.Chem., 67, 2024
5WFR
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BU of 5wfr by Molmil
Ligand-bound Ras:SOS:Ras complex
Descriptor: GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Sun, Q, Phan, J, Burns, M.C, Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
8UJY
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BU of 8ujy by Molmil
Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)
Descriptor: (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5
Authors:Zhao, B, Amporndanai, K, Fesik, S.W.
Deposit date:2023-10-11
Release date:2023-12-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
8E9F
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BU of 8e9f by Molmil
WD repeat-containing protein 5 complexed with 4-(7-((1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl)-6-ethyl-N-methylquinoline-8-carboxamide (compound 10)
Descriptor: 6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide, BENZAMIDINE, WD repeat-containing protein 5
Authors:Rietz, T.A, Fesik, S.W.
Deposit date:2022-08-26
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-based discovery of potent WD repeat domain 5 inhibitors that demonstrate efficacy and safety in preclinical animal models.
Proc.Natl.Acad.Sci.USA, 120, 2023
9BRX
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BU of 9brx by Molmil
SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 10
Descriptor: (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Papain-like protease nsp3, SULFATE ION, ...
Authors:Amporndanai, K, Zhao, B, Fesik, S.W.
Deposit date:2024-05-11
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ).
Acs Med.Chem.Lett., 15, 2024
9BRW
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BU of 9brw by Molmil
SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7
Descriptor: CHLORIDE ION, N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Papain-like protease nsp3, ...
Authors:Amporndanai, K, Zhao, B, Fesik, S.W.
Deposit date:2024-05-11
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ).
Acs Med.Chem.Lett., 15, 2024
9BRV
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BU of 9brv by Molmil
SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 5
Descriptor: CHLORIDE ION, N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea, Papain-like protease nsp3, ...
Authors:Amporndanai, K, Zhao, B, Fesik, S.W.
Deposit date:2024-05-11
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ).
Acs Med.Chem.Lett., 15, 2024
2O2F
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BU of 2o2f by Molmil
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand
Descriptor: 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-2
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O21
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BU of 2o21 by Molmil
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand
Descriptor: 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O1Y
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BU of 2o1y by Molmil
Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand
Descriptor: 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-X
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O22
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BU of 2o22 by Molmil
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand
Descriptor: Apoptosis regulator Bcl-2, N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2M
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BU of 2o2m by Molmil
Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand
Descriptor: 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-X
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-30
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2N
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BU of 2o2n by Molmil
Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand
Descriptor: 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-X
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-30
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
1SHC
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BU of 1shc by Molmil
SHC PTB DOMAIN COMPLEXED WITH A TRKA RECEPTOR PHOSPHOPEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor: SHC, TRKA RECEPTOR PHOSPHOPEPTIDE
Authors:Zhou, M.-M, Ravichandran, K.S, Olejniczak, E.T, Petros, A.M, Meadows, R.P, Sattler, M, Harlan, J.E, Wade, W.S, Burakoff, S.J, Fesik, S.W.
Deposit date:1996-03-27
Release date:1997-05-15
Last modified:2022-03-02
Method:SOLUTION NMR
Cite:Structure and ligand recognition of the phosphotyrosine binding domain of Shc.
Nature, 378, 1995
1TFT
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BU of 1tft by Molmil
NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP
Descriptor: 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE, Baculoviral IAP repeat-containing protein 4, ZINC ION
Authors:Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A.K, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W.
Deposit date:2004-05-27
Release date:2005-05-03
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
J.Med.Chem., 47, 2004
1BVH
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BU of 1bvh by Molmil
SOLUTION STRUCTURE OF A LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE
Descriptor: ACID PHOSPHATASE
Authors:Logan, T.M, Zhou, M.-M, Nettesheim, D.G, Meadows, R.P, Van Etten, R.L, Fesik, S.W.
Deposit date:1994-05-03
Release date:1994-07-31
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of a low molecular weight protein tyrosine phosphatase.
Biochemistry, 33, 1994
1TFQ
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BU of 1tfq by Molmil
NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP
Descriptor: Baculoviral IAP repeat-containing protein 4, N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE, ZINC ION
Authors:Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W.
Deposit date:2004-05-27
Release date:2004-09-07
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer.
J.Med.Chem., 47, 2004
5E7N
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BU of 5e7n by Molmil
Crystal Structure of RPA70N in complex with VU0085636
Descriptor: 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Gilston, B.A, Patrone, J.D, Pelz, N.F, Bates, B.S, Souza-Fagundes, E.M, Vangamudi, B, Camper, D, Kuznetsov, A, Browning, C.F, Feldkamp, M.D, Olejniczak, E.T, Rossanese, O.W, Waterson, A.G, Fesik, S.W, Chazin, W.J.
Deposit date:2015-10-12
Release date:2016-01-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A.
Chemmedchem, 11, 2016
4Y7R
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BU of 4y7r by Molmil
Crystal structure of WDR5 in complex with MYC MbIIIb peptide
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MYC MbIIIb peptide, ...
Authors:Sun, Q, Phan, J, Olejniczak, E.T, Thomas, L.R, Fesik, S.W, Tansey, W.P.
Deposit date:2015-02-16
Release date:2015-04-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Interaction with WDR5 Promotes Target Gene Recognition and Tumorigenesis by MYC.
Mol.Cell, 58, 2015
1I3O
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BU of 1i3o by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF XIAP-BIR2 AND CASPASE 3
Descriptor: BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, CASPASE 3, ZINC ION
Authors:Riedl, S.J, Renatus, M, Schwarzenbacher, R, Zhou, Q, Sun, C, Fesik, S.W, Liddington, R.C, Salvesen, G.S.
Deposit date:2001-02-15
Release date:2001-03-21
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for the inhibition of caspase-3 by XIAP.
Cell(Cambridge,Mass.), 104, 2001
1IB8
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BU of 1ib8 by Molmil
SOLUTION STRUCTURE AND FUNCTION OF A CONSERVED PROTEIN SP14.3 ENCODED BY AN ESSENTIAL STREPTOCOCCUS PNEUMONIAE GENE
Descriptor: CONSERVED PROTEIN SP14.3
Authors:Yu, L, Gunasekera, A.H, Mack, J, Olejniczak, E.T, Chovan, L.E, Ruan, X, Towne, D.L, Lerner, C.G, Fesik, S.W.
Deposit date:2001-03-27
Release date:2002-03-27
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:SOLUTION STRUCTURE AND FUNCTION OF A CONSERVED PROTEIN SP14.3 ENCODED BY AN ESSENTIAL STREPTOCOCCUS PNEUMONIAE GENE
J.Mol.Biol., 311, 2001
1K3K
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BU of 1k3k by Molmil
Solution Structure of a Bcl-2 Homolog from Kaposi's Sarcoma Virus
Descriptor: functional anti-apoptotic factor vBCL-2 homolog
Authors:Huang, Q, Petros, A.M, Virgin, H.W, Fesik, S.W, Olejniczak, E.T.
Deposit date:2001-10-03
Release date:2002-04-10
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of a Bcl-2 homolog from Kaposi sarcoma virus.
Proc.Natl.Acad.Sci.USA, 99, 2002
1SSK
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BU of 1ssk by Molmil
Structure of the N-terminal RNA-binding Domain of the SARS CoV Nucleocapsid Protein
Descriptor: Nucleocapsid protein
Authors:Huang, Q, Yu, L, Petros, A.M, Gunasekera, A, Liu, Z, Xu, N, Hajduk, P, Mack, J, Fesik, S.W, Olejniczak, E.T.
Deposit date:2004-03-24
Release date:2004-06-08
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure of the N-Terminal RNA-Binding Domain of the SARS CoV Nucleocapsid Protein.
Biochemistry, 43, 2004

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