Author results

5CBA
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3B4 IN COMPLEX WITH CXCL13 - 3B4-CXCL13
Descriptor:3b4 heavy chain, 3b4 light chain, C-X-C motif chemokine 13, ...
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
5CBE
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E10 IN COMPLEX WITH CXCL13
Descriptor:E10 heavy chain, E10 light chain, C-X-C motif chemokine 13, ...
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
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
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
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
4FUL
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PI3 KINASE GAMMA BOUND TO A PYRMIDINE INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
Authors:Gopalsamy, A., Bennett, E.M., Shi, M., Zhang, W.G., Bard, J., Yu, K.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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
3MJW
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PI3 KINASE GAMMA WITH A BENZOFURANONE INHIBITOR
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
Authors:Bard, J., Svenson, K.
Deposit date:2010-04-13
Release date:2010-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:5-Ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer.
Bioorg.Med.Chem.Lett., 20, 2010
3LJ3
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PI3-KINASE-GAMMA WITH A PYRROLOPYRIDINE-BENZOFURAN INHIBITOR
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
Authors:Bard, J., Svenson, K.
Deposit date:2010-01-25
Release date:2010-04-14
Last modified:2012-02-29
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR).
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
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
3L3A
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BACE-1 WITH THE AMINOPYRIDINE COMPOUND 32
Descriptor:Beta-secretase 1, 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile
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 (2.362 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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
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
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
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
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
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
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
3IBE
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CRYSTAL STRUCTURE OF A PYRAZOLOPYRIMIDINE INHIBITOR BOUND TO PI3 KINASE GAMMA
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
Authors:Bard, J., Svenson, K.
Deposit date:2009-07-15
Release date:2009-09-01
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.798 Å)
Cite:ATP-Competitive Inhibitors of the Mammalian Target of Rapamycin: Design and Synthesis of Highly Potent and Selective Pyrazolopyrimidines.
J.Med.Chem., 52, 2009
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
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
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
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
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