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3MTV
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BU of 3mtv by Molmil
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:2024-03-20
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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BU of 3nlt by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine, CACODYLIC ACID, ...
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:2024-02-21
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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BU of 3nlu by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
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:2024-02-21
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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BU of 2obe by Molmil
Crystal Structure of Chimpanzee Adenovirus (Type 68/Simian 25) Major Coat Protein Hexon
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DIHYDROGENPHOSPHATE ION, Hexon protein
Authors:Xue, F, Rux, J.J, Burnett, R.M.
Deposit date:2006-12-18
Release date:2007-07-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based identification of a major neutralizing site in an adenovirus hexon
J.Virol., 81, 2007
2Q6F
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BU of 2q6f by Molmil
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:2023-11-15
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
2Q6D
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BU of 2q6d by Molmil
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:2023-08-30
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
2Q6G
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BU of 2q6g by Molmil
Crystal structure of SARS-CoV main protease H41A mutant in complex with an N-terminal substrate
Descriptor: Polypeptide chain, severe acute respiratory syndrome coronavirus (SARS-CoV)
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:2023-08-30
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
6C3N
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BU of 6c3n by Molmil
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
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.53170586 Å)
Cite:Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J.Med.Chem., 61, 2018
6CQ1
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BU of 6cq1 by Molmil
BCL6 BTB domain in complex with 15a
Descriptor: 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, B-cell lymphoma 6 protein
Authors:Linhares, B.M, Cheng, H, Xue, F, Cierpicki, T.
Deposit date:2018-03-14
Release date:2019-03-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69921041 Å)
Cite:Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J.Med.Chem., 61, 2018
3EBN
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BU of 3ebn by Molmil
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:2023-11-01
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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BU of 3ifu by Molmil
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:2024-03-20
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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BU of 3iwm by Molmil
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:2023-11-15
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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BU of 6c3l by Molmil
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
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.46092153 Å)
Cite:Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J.Med.Chem., 61, 2018
3SVQ
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BU of 3svq by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2,3-difluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2011-07-12
Release date:2011-09-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
3SVP
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BU of 3svp by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chloro-5-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2011-07-12
Release date:2011-09-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
3N2R
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BU of 3n2r by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2010-05-18
Release date:2010-08-18
Last modified:2023-09-06
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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BU of 3nlv by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Delker, S.L, Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2023-09-06
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
3NLZ
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BU of 3nlz by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Delker, S.L, Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2023-09-06
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
3NLY
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BU of 3nly by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Delker, S.L, Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2023-09-06
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
3NLX
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BU of 3nlx by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Delker, S.L, Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2023-09-06
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
3NM0
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BU of 3nm0 by Molmil
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: (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
Authors:Li, H, Delker, S.L, Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2023-09-06
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
3NLW
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BU of 3nlw by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Delker, S.L, Poulos, T.L.
Deposit date:2010-06-21
Release date:2011-01-19
Last modified:2023-09-06
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
3NNZ
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BU of 3nnz by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2010-06-24
Release date:2010-10-06
Last modified:2023-09-06
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
3NNY
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BU of 3nny by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2010-06-24
Release date:2010-10-06
Last modified:2023-09-06
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
3PNG
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BU of 3png by Molmil
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: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Delker, S, Poulos, T.L.
Deposit date:2010-11-18
Release date:2011-10-05
Last modified:2024-02-21
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

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