Author results

5C2B
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ANTI-CXCL13 PARENTAL SCFV - 3B4
Descriptor:scFv 3B4 heavy chain, 3B4 light chain, CHLORIDE ION
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-15
Release date:2015-11-04
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4049 Å)
Cite:Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair
To Be Published
5C6W
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ANTI-CXCL13 SCFV - E10
Descriptor:Protein IGHV1-69-2,Ig lambda chain V-II region NIG-84, CHLORIDE ION, SULFATE ION, ...
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-23
Release date:2015-11-04
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair
To Be Published
3INH
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BACE1 WITH THE AMINOHYDANTOIN COMPOUND R-58
Descriptor:Beta-secretase 1, (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3INF
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BACE1 WITH THE AMINOHYDANTOIN COMPOUND 37
Descriptor:Beta-secretase 1, (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.852 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
4GLR
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STRUCTURE OF THE ANTI-PTAU FAB (PT231/PS235_1) IN COMPLEX WITH PHOSPHOEPITOPE PT231/PS235
Descriptor:phospho-peptide, anti-ptau heavy chain, anti-ptau light chain, ...
Authors:Tu, C., Mosyak, L., Bard, J.
Deposit date:2012-08-14
Release date:2012-11-21
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:An Ultra-specific Avian Antibody to Phosphorylated Tau Protein Reveals a Unique Mechanism for Phosphoepitope Recognition.
J.Biol.Chem., 287, 2012
1IKO
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CRYSTAL STRUCTURE OF THE MURINE EPHRIN-B2 ECTODOMAIN
Descriptor:EPHRIN-B2, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE
Authors:Toth, J., Cutforth, T., Gelinas, A.D., Bethoney, K.A., Bard, J., Harrison, C.J.
Deposit date:2001-05-03
Release date:2002-05-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal structure of an ephrin ectodomain.
Dev.Cell, 1, 2001
3INE
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BACE1 WITH THE AMINOHYDANTOIN COMPOUND S-34
Descriptor:Beta-secretase 1, (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
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
3IN3
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BACE1 WITH COMPOUND 30
Descriptor:Beta-secretase 1, (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M.
Deposit date:2009-08-11
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
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
3L38
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BACE1 IN COMPLEX WITH THE AMINOPYRIDINE COMPOUND 44
Descriptor:Beta-secretase 1, 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3LHG
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BACE1 IN COMPLEX WITH THE AMINOHYDANTOIN COMPOUND 4G
Descriptor:Beta-secretase 1, (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M.
Deposit date:2010-01-22
Release date:2010-04-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
1T0Q
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STRUCTURE OF THE TOLUENE/O-XYLENE MONOOXYGENASE HYDROXYLASE
Descriptor:toluene, o-xylene monooxygenase oxygenase subunit, touB, ...
Authors:Sazinsky, M.H., Bard, J., Di Donato, A., Lippard, S.J.
Deposit date:2004-04-12
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
J.Biol.Chem., 279, 2004
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
3H6K
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CRYSTAL STRUCTURE OF HUMAN 11-BETA-HYDROXYSTEROID-DEHYDROGENASE BOUND TO AN ORTHO-CHLRO-SULFONYL-PIPERAZINE INHIBITOR
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
Authors:Bard, J., Svenson, K.
Deposit date:2009-04-23
Release date:2009-12-01
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.187 Å)
Cite:Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model.
J.Med.Chem., 52, 2009
1T0S
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STRUCTURE OF THE TOLUENE/O-XYLENE MONOOXYGENASE HYDROXYLASE WITH 4-BROMOPHENOL BOUND
Descriptor:toluene, o-xylene monooxygenase oxygenase subunit, touB, ...
Authors:Sazinsky, M.H., Bard, J., Di Donato, A., Lippard, S.J.
Deposit date:2004-04-12
Release date:2004-07-27
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
J.Biol.Chem., 279, 2004
2GC8
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STRUCTURE OF A PROLINE SULFONAMIDE INHIBITOR BOUND TO HCV NS5B POLYMERASE
Descriptor:RNA-directed RNA polymerase, 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
Authors:Gopalsamy, A., Chopra, R., Lim, K., Ciszewski, G., Shi, M., Curran, K.J., Sukits, S.F., Svenson, K., Bard, J., Ellingboe, J.W., Agarwal, A., Krishnamurthy, G., Howe, A.Y., Orlowski, M., Feld, B., O'connell, J., Mansour, T.S.
Deposit date:2006-03-13
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
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
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
3IGB
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BACE-1 WITH COMPOUND 3
Descriptor:Beta-secretase 1, 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
Authors:Olland, A.M.
Deposit date:2009-07-27
Release date:2009-11-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.238 Å)
Cite:Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
3IND
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BACE1 WITH THE AMINOHYDANTOIN COMPOUND 29
Descriptor:Beta-secretase 1, (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
1T0R
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CRYSTAL STRUCTURE OF THE TOLUENE/O-XYLENE MONOOXYGENASE HYDROXUYLASE FROM PSEUDOMONAS STUTZERI-AZIDE BOUND
Descriptor:toluene, o-xylene monooxygenase oxygenase subunit, touB, ...
Authors:Sazinsky, M.H., Bard, J., Di Donato, A., Lippard, S.J.
Deposit date:2004-04-12
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
J.Biol.Chem., 279, 2004
3HFG
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CRYSTAL STRUCTURE OF HUMAN 11-BETA-HYDROXYSTEROID-DEHYDROGENASE BOUND TO AN SULFONYL-PIPERAZINE INHIBITOR
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Bard, J., Svenson, K.
Deposit date:2009-05-11
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model.
J.Med.Chem., 52, 2009
3IN4
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BACE1 WITH COMPOUND 38
Descriptor:Beta-secretase 1, (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M.
Deposit date:2009-08-11
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
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