Author results

6DFL
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WAAP IN COMPLEX WITH ACYL CARRIER PROTEIN
Descriptor:Lipopolysaccharide core heptose(I) kinase RfaP, Acyl carrier protein, S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate
Authors:Chopra, R., Vash, B.
Deposit date:2018-05-15
Release date:2019-04-03
Method:X-RAY DIFFRACTION (2.396 Å)
Cite:WaaP in complex with acyl carrier protein
To Be Published
4EZ5
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CDK6 (MONOMERIC) IN COMPLEX WITH INHIBITOR
Descriptor:Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Authors:Chopra, R., Xu, M.
Deposit date:2012-05-02
Release date:2013-02-06
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
2QU2
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BACE1 WITH COMPOUND 1
Descriptor:Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
Authors:Chopra, R.
Deposit date:2007-08-03
Release date:2008-08-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QU3
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BACE1 WITH COMPOUND 2
Descriptor:Beta-secretase 1, N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
Authors:Chopra, R.
Deposit date:2007-08-03
Release date:2008-08-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2ZDZ
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X-RAY STRUCTURE OF BACE-1 IN COMPLEX WITH COMPOUND 3.B.10
Descriptor:Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Authors:Chopra, R., Olland, A.
Deposit date:2007-12-04
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
2ZE1
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X-RAY STRUCTURE OF BACE-1 IN COMPLEX WITH COMPOUND 6G
Descriptor:Beta-secretase 1, 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide
Authors:Chopra, R., Olland, A.
Deposit date:2007-12-05
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
4TLR
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NS5B IN COMPLEX WITH LACTAM-THIOPHENE CARBOXYLIC ACIDS
Descriptor:NS5b, 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid, 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
Authors:Chopra, R.
Deposit date:2014-05-30
Release date:2014-12-10
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4TN2
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NS5B IN COMPLEX WITH LACTAM-THIOPHENE CARBOXYLIC ACIDS
Descriptor:Genome polyprotein, 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
Authors:Chopra, R.
Deposit date:2014-06-02
Release date:2014-09-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
1RTD
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STRUCTURE OF A CATALYTIC COMPLEX OF HIV-1 REVERSE TRANSCRIPTASE: IMPLICATIONS FOR NUCLEOSIDE ANALOG DRUG RESISTANCE
Descriptor:DNA TEMPLATE FOR REVERSE TRANSCRIPTASE, DNA PRIMER FOR REVERSE TRANSCRIPTASE, PROTEIN (REVERSE TRANSCRIPTASE), ...
Authors:Chopra, R., Huang, H., Verdine, G.L., Harrison, S.C.
Deposit date:1998-08-26
Release date:1998-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure of a covalently trapped catalytic complex of HIV-1 reverse transcriptase: implications for drug resistance.
Science, 282, 1998
2Q85
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CRYSTAL STRUCTURE OF E. COLI MUR B BOUND TO A NAPHTHYL TETRONIC ACID INIHIBITOR
Descriptor:UDP-N-acetylenolpyruvoylglucosamine reductase, (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Chopra, R., Bard, J., Svenson, K., Mansour, T.
Deposit date:2007-06-08
Release date:2007-06-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Crystal Structure of E. Coli Mur B bound to a napthyl tetronic acid inhibitor
TO BE PUBLISHED
2QE2
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STRUCTURE OF HCV NS5B BOUND TO AN ANTHRANILIC ACID INHIBITOR
Descriptor:RNA-directed RNA polymerase, 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID
Authors:Chopra, R., Svenson, K., Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
2QE5
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STRUCTURE OF HCV NS5B BOUND TO AN ANTHRANILIC ACID INHIBITOR
Descriptor:RNA-directed RNA polymerase, 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
Authors:Chopra, R., Svenson, K., Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
3NUP
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CDK6 (MONOMERIC) IN COMPLEX WITH INHIBITOR
Descriptor:Cell division protein kinase 6, 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
Authors:Chopra, R.
Deposit date:2010-07-07
Release date:2010-12-22
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
3NUX
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CDK6 (MONOMERIC) IN COMPLEX WITH INHIBITOR
Descriptor:Cell division protein kinase 6, 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
Authors:Chopra, R.
Deposit date:2010-07-07
Release date:2010-12-22
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
3S7L
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PYRAZOLYL AND THIENYL AMINOHYDANTOINS AS POTENT BACE1 INHIBITORS
Descriptor:Beta-secretase 1, (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
Authors:Chopra, R., Olland, A., Svenson, K.
Deposit date:2011-05-26
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.162 Å)
Cite:New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21, 2011
3S7M
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PYRAZOLYL AND THIENYL AMINOHYDANTOINS AS POTENT BACE1 INHIBITORS
Descriptor:Beta-secretase 1, (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
Authors:Chopra, R., Olland, A., Svenson, K.
Deposit date:2011-05-26
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21, 2011
4AUA
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LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE 6 (CDK6)
Descriptor:CYCLIN-DEPENDENT KINASE 6, 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Authors:Cho, Y.S., Angove, H., Brain, C., Chen, C.H.T., Cheng, R., Chopra, R., Chung, K., Congreve, M., Dagostin, C., Davis, D., Feltell, R., Giraldes, J., Hiscock, S., Kim, S., Kovats, S., Lagu, B., Lewry, K., Loo, A., Lu, Y., Luzzio, M., Maniara, W., Mcmenamin, R., Mortenson, P., Benning, R., O'Reilly, M., Rees, D., Shen, J., Smith, T., Wang, Y., Williams, G., Woolford, A., Wrona, W., Xu, M., Yang, F., Howard, S.
Deposit date:2012-05-15
Release date:2013-02-06
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
1BNL
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ZINC DEPENDENT DIMERS OBSERVED IN CRYSTALS OF HUMAN ENDOSTATIN
Descriptor:COLLAGEN XVIII, ZINC ION
Authors:Ding, Y.-H., Javaherian, K., Lo, K.-M., Chopra, R., Boehm, T., Lanciotti, J., Harris, B.A., Li, Y., Shapiro, R., Hohenester, E., Timpl, R., Folkman, J., Wiley, D.C.
Deposit date:1998-07-30
Release date:1998-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Zinc-dependent dimers observed in crystals of human endostatin.
Proc.Natl.Acad.Sci.USA, 95, 1998
3BM9
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DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF CHAPERONE HSP90
Descriptor:Heat shock protein HSP 90-alpha, 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
Authors:Gopalsamy, A., Shi, M., Vogan, E.M., Golas, J., Jacob, J., Johnson, J., Lee, F., Nilakantan, R., Peterson, R., Svenson, K., Tam, M.S., Wen, Y., Chopra, R., Ellingboe, J., Arndt, K., Boschelli, F.
Deposit date:2007-12-12
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
3BMY
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DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF CHAPERONE HSP90
Descriptor:Heat shock protein HSP 90-alpha, 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
Authors:Gopalsamy, A., Shi, M., Vogan, E.M., Golas, J., Jacob, J., Johnson, J., Lee, F., Nilakantan, R., Peterson, R., Svenson, K., Tam, M.S., Wen, Y., Chopra, R., Ellingboe, J., Arndt, K., Boschelli, F.
Deposit date:2007-12-13
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
1A0C
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XYLOSE ISOMERASE FROM THERMOANAEROBACTERIUM THERMOSULFURIGENES
Descriptor:XYLOSE ISOMERASE, COBALT (II) ION
Authors:Gallay, O., Chopra, R., Conti, E., Brick, P., Blow, D.
Deposit date:1997-11-28
Release date:1998-06-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structures of Class II Xylose Isomerases from Two Thermophiles and a Hyperthermophile
To be Published
1A0D
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XYLOSE ISOMERASE FROM BACILLUS STEAROTHERMOPHILUS
Descriptor:XYLOSE ISOMERASE, MANGANESE (II) ION
Authors:Gallay, O., Chopra, R., Conti, E., Brick, P., Blow, D.
Deposit date:1997-11-28
Release date:1998-06-03
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structures of Class II Xylose Isomerases from Two Thermophiles and a Hyperthermophile
To be Published
1A0E
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XYLOSE ISOMERASE FROM THERMOTOGA NEAPOLITANA
Descriptor:XYLOSE ISOMERASE, COBALT (II) ION
Authors:Gallay, O., Chopra, R., Conti, E., Brick, P., Blow, D.
Deposit date:1997-11-28
Release date:1998-06-03
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Class II Xylose Isomerases from Two Thermophiles and a Hyperthermophile
To be Published
1FAV
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THE STRUCTURE OF AN HIV-1 SPECIFIC CELL ENTRY INHIBITOR IN COMPLEX WITH THE HIV-1 GP41 TRIMERIC CORE
Descriptor:HIV-1 ENVELOPE PROTEIN CHIMERA, PROTEIN (TRANSMEMBRANE GLYCOPROTEIN)
Authors:Zhou, G., Ferrer, M., Chopra, R., Strassmaier, T., Weissenhorn, W., Skehel, J.J., Oprian, D., Schreiber, S.L., Harrison, S.C., Wiley, D.C.
Deposit date:2000-07-13
Release date:2000-08-23
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:The structure of an HIV-1 specific cell entry inhibitor in complex with the HIV-1 gp41 trimeric core.
Bioorg.Med.Chem., 8, 2000
1KAM
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STRUCTURE OF BACILLUS SUBTILIS NICOTINIC ACID MONONUCLEOTIDE ADENYLYL TRANSFERASE
Descriptor:NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE
Authors:Olland, A.M., Underwood, K.W., Czerwinski, R.M., Lo, M.C., Aulabaugh, A., Bard, J., Stahl, M.L., Somers, W.S., Sullivan, F.X., Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
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