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3G5U
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STRUCTURE OF P-GLYCOPROTEIN REVEALS A MOLECULAR BASIS FOR POLY-SPECIFIC DRUG BINDING
Descriptor:Multidrug resistance protein 1a, MERCURY (II) ION
Authors:Aller, S.G., Yu, J., Ward, A., Weng, Y., Chittaboina, S., Zhuo, R., Harrell, P.M., Trinh, Y.T., Zhang, Q., Urbatsch, I.L., Chang, G.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding.
Science, 323, 2009
3G60
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STRUCTURE OF P-GLYCOPROTEIN REVEALS A MOLECULAR BASIS FOR POLY-SPECIFIC DRUG BINDING
Descriptor:Multidrug resistance protein 1a, (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Authors:Aller, S.G., Yu, J., Ward, A., Weng, Y., Chittaboina, S., Zhuo, R., Harrell, P.M., Trinh, Y.T., Zhang, Q., Urbatsch, I.L., Chang, G.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2013-11-13
Method:X-RAY DIFFRACTION (4.4 Å)
Cite:Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding.
Science, 323, 2009
3G61
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STRUCTURE OF P-GLYCOPROTEIN REVEALS A MOLECULAR BASIS FOR POLY-SPECIFIC DRUG BINDING
Descriptor:Multidrug resistance protein 1a, (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Authors:Aller, S.G., Yu, J., Ward, A., Weng, Y., Chittaboina, S., Zhuo, R., Harrell, P.M., Trinh, Y.T., Zhang, Q., Urbatsch, I.L., Chang, G.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2013-11-13
Method:X-RAY DIFFRACTION (4.35 Å)
Cite:Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding.
Science, 323, 2009
3P4W
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STRUCTURE OF DESFLURANE BOUND TO A PENTAMERIC LIGAND-GATED ION CHANNEL, GLIC
Descriptor:Glr4197 protein, DODECYL-BETA-D-MALTOSIDE, (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane, ...
Authors:Nury, H., Van Renterghem, C., Weng, Y., Tran, A., Baaden, M., Dufresne, V., Changeux, J.P., Sonner, J.M., Delarue, M., Corringer, P.J.
Deposit date:2010-10-07
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel
Nature, 469, 2011
3P50
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STRUCTURE OF PROPOFOL BOUND TO A PENTAMERIC LIGAND-GATED ION CHANNEL, GLIC
Descriptor:Glr4197 protein, DODECYL-BETA-D-MALTOSIDE, 2,6-BIS(1-METHYLETHYL)PHENOL, ...
Authors:Nury, H., Van Renterghem, C., Weng, Y., Tran, A., Baaden, M., Dufresne, V., Changeux, J.P., Sonner, J.M., Delarue, M., Corringer, P.J.
Deposit date:2010-10-07
Release date:2011-01-19
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel
Nature, 469, 2011
5DP3
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 2
Descriptor:3C proteinase, ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DP4
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 3
Descriptor:3C proteinase, ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DP5
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 4
Descriptor:3C proteinase, ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DP6
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 7
Descriptor:3C proteinase, ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DP7
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 5
Descriptor:3C proteinase, ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DP8
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 8
Descriptor:3C proteinase, ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DP9
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 9
Descriptor:3C proteinase, ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5DPA
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CRYSTAL STRUCTURE OF EV71 3C PROTEINASE IN COMPLEX WITH COMPOUND 6
Descriptor:3C proteinase, ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Wu, C., Zhang, L., Li, P., Cai, Q., Peng, X., Li, N., Cai, Y., Li, J., Lin, T.
Deposit date:2015-09-12
Release date:2016-03-30
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
5WBM
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STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM FRAGMENT SCREENING
Descriptor:Ketohexokinase, [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol, SULFATE ION
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBO
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STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM FRAGMENT SCREENING
Descriptor:Ketohexokinase, 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile, SULFATE ION, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBP
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STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM FRAGMENT SCREENING
Descriptor:Ketohexokinase, 3-(trifluoromethyl)quinoxalin-2(1H)-one, SULFATE ION, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBQ
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STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM FRAGMENT SCREENING
Descriptor:Ketohexokinase, 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, SULFATE ION, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBR
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STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM FRAGMENT SCREENING
Descriptor:Ketohexokinase, 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, SULFATE ION, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBZ
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STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM FRAGMENT SCREENING
Descriptor:Ketohexokinase, 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, SULFATE ION, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017