Author results

2JXD
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NMR STRUCTURE OF HUMAN SERINE PROTEASE INHIBITOR KAZAL TYPE II (SPINK2)
Descriptor:Serine protease inhibitor Kazal-type 2
Authors:Chen, T., Lee, T.-R., Lyu, P.-C.
Deposit date:2007-11-15
Release date:2008-11-18
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Identification of trypsin-inhibitory site and structure determination of human SPINK2 serine proteinase inhibitor
Proteins, 77, 2009
3SHY
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ...
Authors:Chen, T.T., Chen, T., Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.647 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SHZ
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ...
Authors:Chen, T.T., Chen, T., Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.449 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SIE
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Authors:Chen, T.T., Chen, T., Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2012-06-27
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
5EOB
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CRYSTAL STRUCTURE OF CMET IN COMPLEX WITH NOVEL INHIBITOR
Descriptor:Hepatocyte growth factor receptor, 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
Authors:Liu, Q., Chen, T., Xu, Y.
Deposit date:2015-11-10
Release date:2016-10-19
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor
Eur.J.Med.Chem., 116, 2016
3JAU
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THE CRYOEM MAP OF EV71 MATURE VIRON IN COMPLEX WITH THE FAB FRAGMENT OF ANTIBODY D5
Descriptor:Capsid protein VP1, Heavy chain of Fab fragment variable region of antibody D5, Light chain of Fab fragment variable region of antibody D5
Authors:Fan, C., Ye, X.H., Ku, Z.Q., Zuo, T., Kong, L.L., Zhang, C., Shi, J.P., Liu, Q.W., Chen, T., Zhang, Y.Y., Jiang, W., Zhang, L.Q., Huang, Z., Cong, Y.
Deposit date:2015-06-24
Release date:2016-02-10
Last modified:2016-10-26
Method:ELECTRON MICROSCOPY (4.8 Å)
Cite:Structural Basis for Recognition of Human Enterovirus 71 by a Bivalent Broadly Neutralizing Monoclonal Antibody
Plos Pathog., 12, 2016
5N2L
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CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH A TETRAHYDROQUINOLINE ANALOGUE
Descriptor:Bromodomain-containing protein 2, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Tallant, C., Slavish, P.J., Siejka, P., Bharatham, N., Shadrick, W.R., Chai, S., Young, B.M., Boyd, V.A., Heroven, C., Wiggers, H.J., Picaud, S., Fedorov, O., Krojer, T., Chen, T., Lee, R.E., Guy, R.K., Shelat, A.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2017-02-07
Release date:2018-02-28
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
To Be Published
5N2M
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A TETRAHYDROQUINOLINE ANALOGUE
Descriptor:Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate, 1,2-ETHANEDIOL
Authors:Tallant, C., Slavish, P.J., Siejka, P., Bharatham, N., Shadrick, W.R., Chai, S., Young, B.M., Boyd, V.A., Heroven, C., Wiggers, H.J., Picaud, S., Fedorov, O., Krojer, T., Chen, T., Lee, R.E., Guy, R.K., Shelat, A.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2017-02-07
Release date:2018-02-28
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
To Be Published
1Z9M
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CRYSTAL STRUCTURE OF NECTIN-LIKE MOLECULE-1 PROTEIN DOMAIN 1
Descriptor:GAPA225
Authors:Dong, X., Xu, F., Gong, Y., Gao, J., Lin, P., Chen, T., Peng, Y., Qiang, B., Yuan, J., Peng, X., Rao, Z.
Deposit date:2005-04-03
Release date:2006-02-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of the V Domain of Human Nectin-like Molecule-1/Syncam3/Tsll1/Igsf4b, a Neural Tissue-specific Immunoglobulin-like Cell-Cell Adhesion Molecule
J.Biol.Chem., 281, 2006
2FM2
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HCV NS3-4A PROTEASE DOMAIN COMPLEXED WITH A KETOAMIDE INHIBITOR, SCH446211
Descriptor:NS3 protease/helicase, NS4a protein, ZINC ION, ...
Authors:Yi, M., Tong, X., Skelton, A., Chase, R., Chen, T., Prongay, A., Bogen, S.L., Saksena, A.K., Njoroge, F.G., Veselenak, R.L., Pyles, R.B., Bourne, N., Malcolm, B.A., Lemon, S.M.
Deposit date:2006-01-06
Release date:2006-02-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Mutations conferring resistance to SCH6, a novel hepatitis C virus NS3/4A protease inhibitor. Reduced RNA replication fitness and partial rescue by second-site mutations
J.Biol.Chem., 281, 2006
2OHW
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CRYSTAL STRUCTURE OF THE YUEI PROTEIN FROM BACILLUS SUBTILIS
Descriptor:YueI protein
Authors:Bonanno, J.B., Jin, X., Mu, H., Dickey, M., Bain, K.T., Wu, B., Chen, T., Reyes, C., Wasserman, S., Smith, D., Sauder, J.M., Burley, S.K., Almo, S.C., New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2007-01-10
Release date:2007-01-23
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structure of the YueI protein from Bacillus subtilis
To be Published
4I9Z
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, ZINC ION, ...
Authors:Ren, J., Chen, T., Xu, Y.
Deposit date:2012-12-05
Release date:2014-01-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
4IA0
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, ZINC ION, ...
Authors:Ren, J., Chen, T., Xu, Y.
Deposit date:2012-12-05
Release date:2014-01-01
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
5EK9
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CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH A TETRAHYDROQUINOLINE INHIBITOR
Descriptor:Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Authors:Tallant, C., Slavish, P.J., Siejka, P., Bharatham, N., Shadrick, W.R., Chai, S., Young, B.M., Boyd, V.A., Heroven, C., Picaud, S., Fedorov, O., Chen, T., Lee, R.E., Guy, R.K., Shelat, A.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2015-11-03
Release date:2016-11-16
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
Bioorg. Med. Chem., 26, 2018
5X0R
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CRYSTAL STRUCTURE OF PXR LBD COMPLEXED WITH SJB7
Descriptor:Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1, 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
Authors:Lv, L., Lin, W., Chai, S.C., Zhang, Q., Chen, T.
Deposit date:2017-01-23
Release date:2017-10-04
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.665 Å)
Cite:SPA70 is a potent antagonist of human pregnane X receptor.
Nat Commun, 8, 2017
6BGI
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CRYO-EM STRUCTURE OF THE TMEM16A CALCIUM-ACTIVATED CHLORIDE CHANNEL IN NANODISC
Descriptor:Anoctamin-1, CALCIUM ION
Authors:Dang, S., Feng, S., Tien, J., Peters, C.J., Bulkley, D., Lolicato, M., Zhao, J., Zuberbuhler, K., Ye, W., Qi, J., Chen, T., Craik, C.S., Jan, Y.N., Minor Jr., D.L., Cheng, Y., Jan, L.Y.
Deposit date:2017-10-28
Release date:2017-12-27
Last modified:2018-01-17
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Cryo-EM structures of the TMEM16A calcium-activated chloride channel.
Nature, 552, 2017
6BGJ
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CRYO-EM STRUCTURE OF THE TMEM16A CALCIUM-ACTIVATED CHLORIDE CHANNEL IN LMNG
Descriptor:Anoctamin-1, CALCIUM ION
Authors:Dang, S., Feng, S., Tien, J., Peters, C.J., Bulkley, D., Lolicato, M., Zhao, J., Zuberbuhler, K., Ye, W., Qi, L., Chen, T., Craik, C.S., Jan, Y.N., Minor Jr., D.L., Cheng, Y., Jan, L.Y.
Deposit date:2017-10-28
Release date:2017-12-27
Last modified:2018-04-11
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Cryo-EM structures of the TMEM16A calcium-activated chloride channel.
Nature, 552, 2017
2OBO
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH476776
Descriptor:HCV NS3 protease, HCV NS4A peptide, ZINC ION, ...
Authors:Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2012-12-26
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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DISCOVERY OF THE HCV NS3/4A PROTEASE INHIBITOR SCH503034. KEY STEPS IN STRUCTURE-BASED OPTIMIZATION
Descriptor:Hepatitis C virus, ZINC ION
Authors:Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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STRUCTURE OF NS3 COMPLEXED WITH A KETOAMIDE INHIBITOR SCH491762
Descriptor:Hepatitis C Virus, Hepatitis C virus, ZINC ION, ...
Authors:Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC1
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STRUCTURE OF THE HCV NS3/4A PROTEASE INHIBITOR CVS4819
Descriptor:Hepatitis C virus, ZINC ION, (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID
Authors:Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2GVF
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HCV NS3-4A PROTEASE DOMAIN COMPLEXED WITH A MACROCYCLIC KETOAMIDE INHIBITOR, SCH419021
Descriptor:polyprotein, Polyprotein, ZINC ION, ...
Authors:Arasappan, A., Njoroge, F.G., Chen, K.X., Venkatraman, S., Parekh, T.N., Gu, H., Pichardo, J., Butkiewicz, N., Prongay, A., Madison, V., Girijavallabhan, V.
Deposit date:2006-05-02
Release date:2007-01-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
4FGX
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CRYSTAL STRUCTURE OF BACE1 WITH NOVEL INHIBITOR
Descriptor:Beta-secretase 1, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, SULFATE ION, ...
Authors:Chen, T.T., Chen, W.Y., Li, L., Xu, Y.C.
Deposit date:2012-06-05
Release date:2013-01-16
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
4HHY
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CRYSTAL STRUCTURE OF PARP CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:Poly [ADP-ribose] polymerase 1, (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, SULFATE ION, ...
Authors:Liu, Q.F., Chen, T.T., Xu, Y.C.
Deposit date:2012-10-10
Release date:2013-03-27
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (2.3637 Å)
Cite:Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
4HHZ
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CRYSTAL STRUCTURE OF PARP CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:Poly [ADP-ribose] polymerase 1, N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, SULFATE ION
Authors:Liu, Q.F., Chen, T.T., Xu, Y.C.
Deposit date:2012-10-10
Release date:2013-03-27
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (2.7199 Å)
Cite:Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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