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3MTV
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THE CRYSTAL STRUCTURE OF THE PRRSV NONSTRUCTURAL PROTEIN NSP1
Descriptor:Papain-like cysteine protease
Authors:Xue, F., Sun, Y.N., Yan, L.M., Zhao, C., Lou, Z.Y., Rao, Z.H.
Deposit date:2010-04-30
Release date:2010-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The crystal structure of porcine reproductive and respiratory syndrome virus nonstructural protein Nsp1beta reveals a novel metal-dependent nuclease
J.Virol., 84, 2010
3NLT
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STRUCTURE OF ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH N1-{(3'S,4'S)-4'-[(6"-AMINO-4"-METHYLPYRIDIN-2"-YL)METHYL]PYRROLIDIN-3'-YL}- N2-(3'-FLUOROPHENETHYL)ETHANE-1,2-DIAMINE TETRAHYDROCHLORIDE
Descriptor:Nitric oxide synthase, endothelial, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Xue, F., Li, H., Fang, J., Delker, S.L., Poulos, T.L., Silverman, R.B.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLU
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STRUCTURE OF ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH N1-{(3'R,4'R)-4'-[(6"-AMINO-4"-METHYLPYRIDIN-2"-YL)METHYL]PYRROLIDIN-3'-YL}-N2-(3'-FLUOROPHENETHYL)ETHANE-1,2-DIAMINE TETRAHYDROCHLORIDE
Descriptor:Nitric oxide synthase, endothelial, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Xue, F., Li, H., Fang, J., Delker, S.L., Poulos, T.L., Silverman, R.B.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
2OBE
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CRYSTAL STRUCTURE OF CHIMPANZEE ADENOVIRUS (TYPE 68/SIMIAN 25) MAJOR COAT PROTEIN HEXON
Descriptor:Hexon protein, DIHYDROGENPHOSPHATE ION, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Xue, F., Rux, J.J., Burnett, R.M.
Deposit date:2006-12-18
Release date:2007-07-24
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based identification of a major neutralizing site in an adenovirus hexon
J.Virol., 81, 2007
2Q6D
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CRYSTAL STRUCTURE OF INFECTIOUS BRONCHITIS VIRUS (IBV) MAIN PROTEASE
Descriptor:Infectious bronchitis virus (IBV) main protease
Authors:Xue, X.Y., Yang, H.T., Xue, F., Bartlam, M., Rao, Z.H.
Deposit date:2007-06-04
Release date:2008-02-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
2Q6F
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CRYSTAL STRUCTURE OF INFECTIOUS BRONCHITIS VIRUS (IBV) MAIN PROTEASE IN COMPLEX WITH A MICHAEL ACCEPTOR INHIBITOR N3
Descriptor:Infectious bronchitis virus (IBV) main protease, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Authors:Xue, X.Y., Yang, H.T., Xue, F., Bartlam, M., Rao, Z.H.
Deposit date:2007-06-05
Release date:2008-02-12
Last modified:2015-12-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
2Q6G
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CRYSTAL STRUCTURE OF SARS-COV MAIN PROTEASE H41A MUTANT IN COMPLEX WITH AN N-TERMINAL SUBSTRATE
Descriptor:severe acute respiratory syndrome coronavirus (SARS-CoV), Polypeptide chain
Authors:Xue, X.Y., Yang, H.T., Xue, F., Bartlam, M., Rao, Z.H.
Deposit date:2007-06-05
Release date:2008-02-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
3EBN
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A SPECIAL DIMERIZATION OF SARS-COV MAIN PROTEASE C-TERMINAL DOMAIN DUE TO DOMAIN-SWAPPING
Descriptor:Replicase polyprotein 1ab
Authors:Zhong, N., Zhang, S., Xue, F., Kang, X., Lou, Z., Xia, B.
Deposit date:2008-08-28
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:C-terminal domain of SARS-CoV main protease can form a 3D domain-swapped dimer
PROTEIN SCI., 18, 2009
3IFU
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THE CRYSTAL STRUCTURE OF PORCINE REPRODUCTIVE AND RESPIRATORY SYNDROME VIRUS (PRRSV) LEADER PROTEASE NSP1
Descriptor:Non-structural protein, ZINC ION
Authors:Sun, Y., Xue, F., Guo, Y., Ma, M., Lou, Z., Rao, Z.
Deposit date:2009-07-26
Release date:2009-10-27
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Crystal structure of porcine reproductive and respiratory syndrome virus leader protease Nsp1alpha
J.Virol., 83, 2009
3IWM
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THE OCTAMERIC SARS-COV MAIN PROTEASE
Descriptor:3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Authors:Zhong, N., Zhang, S., Xue, F., Lou, Z., Rao, Z., Xia, B.
Deposit date:2009-09-02
Release date:2010-07-21
Last modified:2012-03-28
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Three-dimensional domain swapping as a mechanism to lock the active conformation in a super-active octamer of SARS-CoV main protease
Protein Cell, 1, 2010
6C3L
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CRYSTAL STRUCTURE OF BCL6 BTB DOMAIN WITH COMPOUND 15F
Descriptor:B-cell lymphoma 6 protein, N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
Authors:Linhares, B., Cheng, H., Cierpicki, T., Xue, F.
Deposit date:2018-01-10
Release date:2019-01-16
Method:X-RAY DIFFRACTION (1.460922 Å)
Cite:Crystal structure of BCL6 BTB domain with compound 15f
To Be Published
6C3N
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CRYSTAL STRUCTURE OF BCL6 BTB DOMAIN IN COMPLEX WITH COMPOUND 7CC5
Descriptor:B-cell lymphoma 6 protein, N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
Authors:Linhares, B., Cheng, H., Xue, F., Cierpicki, T.
Deposit date:2018-01-10
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.531706 Å)
Cite:Crystal structure of BCL6 BTB domain in complex with compound 7CC5
To Be Published
6CQ1
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BCL6 BTB DOMAIN IN COMPLEX WITH 15A
Descriptor:B-cell lymphoma 6 protein, 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
Authors:Linhares, B.M., Cheng, H., Xue, F., Cierpicki, T.
Deposit date:2018-03-14
Release date:2019-03-20
Method:X-RAY DIFFRACTION (1.69921 Å)
Cite:Structure of BCL6 BTB in complex with 15a
To Be Published
3N2R
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STRUCTURE OF NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R/3S,4S)-4-(3-PHENOXYPHENOXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2010-05-18
Release date:2010-08-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design, synthesis, and biological evaluation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 18, 2010
3NLV
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3S,4S)-4-(2-(2,2-DIFLUORO-2-(3-FLUOROPHENYL)ETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S.L., Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLW
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3S,4S)-4-(2-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S.L., Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLX
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2- (2,2-DIFLUORO-2-(3-FLUOROPHENYL)ETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S.L., Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLY
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2- (2,2-DIFLUORO-2-(4-FLUOROPHENYL)ETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S.L., Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NLZ
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2-(2,2-DIFLUORO-2-PHENYLETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S.L., Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NM0
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2-(2,2-DIFLUORO-2-PHENYLETHYLAMINO)ETHOXY) PYRROLIDIN-3-YL)METHYL)-4-METHYL-3,4,5,6-TETRAHYDROPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S.L., Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
3NNY
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 6-(((3R,4R)-4-(2-(3-FLUOROPHENETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2010-06-24
Release date:2010-10-06
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Peripheral but crucial: a hydrophobic pocket (Tyr(706), Leu(337), and Met(336)) for potent and selective inhibition of neuronal nitric oxide synthase.
Bioorg.Med.Chem.Lett., 20, 2010
3NNZ
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 6-(((3S,4S)-4-(2-(3-FLUOROPHENETHYLAMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2010-06-24
Release date:2010-10-06
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Peripheral but crucial: a hydrophobic pocket (Tyr(706), Leu(337), and Met(336)) for potent and selective inhibition of neuronal nitric oxide synthase.
Bioorg.Med.Chem.Lett., 20, 2010
3PNE
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2-((2,2-DIFLUORO-2-(3-CHLOROPHENYL)ETHYL)AMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S., Poulos, T.L.
Deposit date:2010-11-18
Release date:2011-11-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
J.Med.Chem., 54, 2011
3PNF
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2-((2,2-DIFLUORO-2-(2-CHLOROPHENYL)ETHYL)AMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S., Poulos, T.L.
Deposit date:2010-11-18
Release date:2011-11-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
J.Med.Chem., 54, 2011
3PNG
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(2-((2-FLUORO-2-(3-FLUOROPHENYL)ETHYL)AMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Delker, S., Poulos, T.L.
Deposit date:2010-11-18
Release date:2011-10-05
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011