Author results

2KG4
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THREE-DIMENSIONAL STRUCTURE OF HUMAN GADD45ALPHA IN SOLUTION BY NMR
Descriptor:Growth arrest and DNA-damage-inducible protein GADD45 alpha
Authors:Sanchez, R., Pantoja-Uceda, D., Prieto, J., Diercks, T., Campos-Olivas, R., Blanco, F.J.
Deposit date:2009-03-04
Release date:2009-03-31
Last modified:2012-02-01
Method:SOLUTION NMR
Cite:Solution structure of human growth arrest and DNA damage 45alpha (Gadd45alpha) and its interactions with proliferating cell nuclear antigen (PCNA) and Aurora A kinase
J.Biol.Chem., 285, 2010
1ZS5
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STRUCTURE-BASED EVALUATION OF SELECTIVE AND NON-SELECTIVE SMALL MOLECULES THAT BLOCK HIV-1 TAT AND PCAF ASSOCIATION
Descriptor:Histone acetyltransferase PCAF, (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
Authors:Zeng, L., Godbole, S., Muller, M., Yan, S., Sanchez, R., Zhou, M.
Deposit date:2005-05-23
Release date:2006-05-23
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structure-based evaluation of selective nad non-selective small molecules that block hiv-1 tat and pcaf association
TO BE PUBLISHED
2WBB
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FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR
Descriptor:FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE
Authors:Ruf, A., Joseph, C., Benz, J., Fol, B., Tetaz, T., Kitas, E., Mohr, P., Kuhn, B., Wessel, H.P., Hebeisen, P., Haap, W., Huber, W., Alvarez Sanchez, R., Paehler, A., Bernadeau, A., Gubler, M., Schott, B., Tozzo, E.
Deposit date:2009-02-26
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
2WBD
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FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR
Descriptor:FRUCTOSE-1,6-BISPHOSPHATASE 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
Authors:Ruf, A., Joseph, C., Benz, J., Fol, B., Tetaz, T., Kitas, E., Mohr, P., Kuhn, B., Wessel, H.P., Hebeisen, P., Haap, W., Huber, W., Alvarez Sanchez, R., Paehler, A., Bernadeau, A., Gubler, M., Schott, B., Tozzo, E.
Deposit date:2009-02-26
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
2Y5K
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ORALLY ACTIVE AMINOPYRIDINES AS INHIBITORS OF TETRAMERIC FRUCTOSE 1,6- BISPHOSPHATASE
Descriptor:FRUCTOSE-1,6-BISPHOSPHATASE 1, 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA
Authors:Ruf, A., Hebeisen, P., Haap, W., Kuhn, B., Mohr, P., Wessel, H.P., Zutter, U., Kirchner, S., Benz, J., Joseph, C., Alvarez-Sanchez, R., Gubler, M., Schott, B., Benardeau, A., Tozzo, E., Kitas, E.
Deposit date:2011-01-14
Release date:2011-05-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase.
Bioorg.Med.Chem.Lett., 21, 2011
2Y5L
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ORALLY ACTIVE AMINOPYRIDINES AS INHIBITORS OF TETRAMERIC FRUCTOSE 1,6- BISPHOSPHATASE
Descriptor:FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
Authors:ruf, a., hebeisen, p., haap, w., kuhn, b., mohr, p., wessel, h.p., zutter, u., kirchner, s., benz, j., joseph, c., alvarez-sanchez, r., gubler, m., schott, b., benardeau, a., tozzo, e., kitas, e.
Deposit date:2011-01-14
Release date:2011-05-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase.
Bioorg.Med.Chem.Lett., 21, 2011
6AU3
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CRYSTAL STRUCTURE OF SETDB1 TUDOR DOMAIN WITH ARYL TRIAZOLE FRAGMENTS
Descriptor:Histone-lysine N-methyltransferase SETDB1, N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide, SULFATE ION, ...
Authors:MADER, P., Mendoza-Sanchez, R., IQBAL, A., DONG, A., DOBROVETSKY, E., CORLESS, V.B., LIEW, S.K., TEMPEL, W., SMIL, D., DELA SENA, C.C., KENNEDY, S., DIAZ, D., HOLOWNIA, A., VEDADI, M., BROWN, P.J., SANTHAKUMAR, V., Bountra, C., Edwards, A.M., YUDIN, A.K., Arrowsmith, C.H., Structural Genomics Consortium (SGC)
Deposit date:2017-08-30
Release date:2017-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of SETDB1 Tudor domain with aryl triazole fragments
to be published
6BPI
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CRYSTAL STRUCTURE OF SETDB1 TUDOR DOMAIN WITH ARYL TRIAZOLE FRAGMENT PEPTIDE CONJUGATES
Descriptor:Histone-lysine N-methyltransferase SETDB1, MLY-SER-THR-E2G, SULFATE ION, ...
Authors:MADER, P., Mendoza-Sanchez, R., DONG, A., DOBROVETSKY, E., IQBAL, A., CORLESS, V., TEMPEL, W., LIEW, S.K., SMIL, D., DELA SENA, C.C., KENNEDY, S., DIAZ, D.B., SCHAPIRA, M., VEDADI, M., BROWN, P.J., Santhakumar, V., FRYE, S., Bountra, C., Edwards, A.M., YUDIN, A.K., Arrowsmith, C.H., Structural Genomics Consortium (SGC)
Deposit date:2017-11-23
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
to be published
4AIX
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CRYSTALLOGRAPHIC STRUCTURE OF AN AMYLOIDOGENIC VARIANT, 3RC34Y, OF THE GERMINAL LINE LAMBDA 3
Descriptor:IG LAMBDA CHAIN V-IV REGION BAU
Authors:Villalba, M.I., Luna, O.D., Rudino-Pinera, E., Sanchez, R., Sanchez-Lopez, R., Rojas-Trejo, S., Olamendi-Portugal, T., Fernandez-Velasco, D.A., Becerril, B.
Deposit date:2012-02-15
Release date:2013-02-27
Last modified:2015-02-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Site-Directed Mutagenesis Reveals Regions Implicated in the Stability and Fiber Formation of Human Lambda3R Light Chains.
J.Biol.Chem., 290, 2015
4AIZ
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CRYSTALLOGRAPHIC STRUCTURE OF 3MJL2 FROM THE GERMINAL LINE LAMBDA 3
Descriptor:V2-17 PROTEIN, SULFATE ION, CITRIC ACID, ...
Authors:Villalba, M.I., Luna, O.D., Rudino-Pinera, E., Sanchez, R., Sanchez-Lopez, R., Rojas-Trejo, S., Olamendi-Portugal, T., Fernandez-Velasco, D.A., Becerril, B.
Deposit date:2012-02-15
Release date:2013-03-06
Last modified:2015-02-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Site-Directed Mutagenesis Reveals Regions Implicated in the Stability and Fiber Formation of Human Lambda3R Light Chains.
J.Biol.Chem., 290, 2015
4AJ0
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CRYSTALLOGRAPHIC STRUCTURE OF AN AMYLOIDOGENIC VARIANT, 3RCW, OF THE GERMINAL LINE LAMBDA 3
Descriptor:GERMINAL LINE LAMBDA 3 3RCW VARIANT, 2-(2-METHOXYETHOXY)ETHANOL, ACETATE ION
Authors:Villalba, M.I., Luna, O.D., Rudino-Pinera, E., Sanchez, R., Sanchez-Lopez, R., Rojas-Trejo, S., Olamendi-Portugal, T., Fernandez-Velasco, D.A., Becerril, B.
Deposit date:2012-02-15
Release date:2013-02-27
Last modified:2015-02-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Site-Directed Mutagenesis Reveals Regions Implicated in the Stability and Fiber Formation of Human Lambda3R Light Chains.
J.Biol.Chem., 290, 2015
4J2I
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MULTIPLE CRYSTAL STRUCTURES OF AN ALL-AT DNA DODECAMER STABILIZED BY WEAK INTERACTIONS
Descriptor:5'-D(*AP*AP*TP*AP*AP*AP*TP*TP*TP*AP*TP*T)-3'
Authors:Acosta-Reyes, F.J., Subirana, J.A., Pous, J., Sanchez, R., Condom, N., Baldini, R., Malinina, L., Campos, J.L.
Deposit date:2013-02-04
Release date:2014-02-05
Last modified:2015-04-15
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Polymorphic crystal structures of an all-AT DNA dodecamer.
Biopolymers, 103, 2015
3TAM
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (K103N MUTANT) IN COMPLEX WITH INHIBITOR M06
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
Authors:Yan, Y.
Deposit date:2011-08-04
Release date:2011-10-26
Last modified:2012-01-18
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Design and synthesis of pyridone inhibitors of non-nucleoside reverse transcriptase.
Bioorg.Med.Chem.Lett., 21, 2011
4BS5
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MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor:CATHEPSIN S, (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
Authors:Banner, D.W., Benz, J., Gsell, B., Stihle, M., Ruf, A., Haap, W.
Deposit date:2013-06-07
Release date:2013-11-27
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
4BSQ
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MOUSE CATHEPSIN S WITH COVALENT LIGAND
Descriptor:CATHEPSIN S, (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide, SULFATE ION
Authors:Banner, D.W., Benz, J., Gsell, B., Stihle, M., Ruf, A., Hilpert, H.
Deposit date:2013-06-11
Release date:2013-11-27
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
3C6T
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CRYSTAL STRUCTURE OF HIV REVERSE TRANSCRIPTASE IN COMPLEX WITH INHIBITOR 14
Descriptor:Reverse transcriptase, 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Authors:Yan, Y., Prasad, S.
Deposit date:2008-02-05
Release date:2008-04-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
3C6U
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CRYSTAL STRUCTURE OF HIV REVERSE TRANSCRIPTASE IN COMPLEX WITH INHIBITOR 22
Descriptor:Reverse transcriptase, 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
Authors:Yan, Y., Prasad, S.
Deposit date:2008-02-05
Release date:2008-04-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
3DRP
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HIV REVERSE TRANSCRIPTASE IN COMPLEX WITH INHIBITOR R8E
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
Authors:Yan, Y., Prasad, S.
Deposit date:2008-07-11
Release date:2008-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
3DRR
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HIV REVERSE TRANSCRIPTASE Y181C MUTANT IN COMPLEX WITH INHIBITOR R8E
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
Authors:Yan, Y.
Deposit date:2008-07-11
Release date:2008-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
3DRS
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HIV REVERSE TRANSCRIPTASE K103N MUTANT IN COMPLEX WITH INHIBITOR R8D
Descriptor:Reverse transcriptase/ribonuclease H, p66 RT, 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Authors:Yan, Y., Prasad, S.
Deposit date:2008-07-11
Release date:2008-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
3I0R
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CRYSTAL STRUCTURE OF HIV REVERSE TRANSCRIPTASE IN COMPLEX WITH INHIBITOR 3
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
Authors:Yan, Y., Prasad, S.
Deposit date:2009-06-25
Release date:2009-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
3I0S
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CRYSTAL STRUCTURE OF HIV REVERSE TRANSCRIPTASE IN COMPLEX WITH INHIBITOR 7
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate
Authors:Yan, Y., Prasad, S.
Deposit date:2009-06-25
Release date:2009-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
3T19
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (WILD TYPE) IN COMPLEX WITH INHIBITOR M05
Descriptor:Reverse Transcriptase, 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
Authors:Yan, Y., Reid, J.
Deposit date:2011-07-21
Release date:2011-10-26
Last modified:2012-02-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase.
J.Med.Chem., 54, 2011
3T1A
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (K103N MUTANT) IN COMPLEX WITH INHIBITOR M05
Descriptor:Reverse Transcriptase, 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
Authors:Yan, Y., Reid, J.
Deposit date:2011-07-21
Release date:2011-10-26
Last modified:2012-02-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase.
J.Med.Chem., 54, 2011
1JSP
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NMR STRUCTURE OF CBP BROMODOMAIN IN COMPLEX WITH P53 PEPTIDE
Descriptor:tumor protein p53, CREB-BINDING PROTEIN
Authors:He, Y., Mujtaba, S., Zeng, L., Yan, S., Zhou, M.-M.
Deposit date:2001-08-17
Release date:2002-08-17
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structural mechanism of the bromodomain of the coactivator CBP in p53 transcriptional activation.
Mol.Cell, 13, 2004
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