Author results

3KEC
  • Download 3kec
  • View 3kec
Molmil generated image of 3kec
CRYSTAL STRUCTURE OF HUMAN MMP-13 COMPLEXED WITH A PHENYL-2H-TETRAZOLE COMPOUND
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Pavlovsky, A.G., Collins, B., Schnute, M.E.
Deposit date:2009-10-25
Release date:2010-11-10
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
3KEJ
  • Download 3kej
  • View 3kej
Molmil generated image of 3kej
CRYSTAL STRUCTURE OF HUMAN MMP-13 COMPLEXED WITH A (PYRIDIN-4-YL)-2H-TETRAZOLE COMPOUND
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Collins, B., Schnute, M.E.
Deposit date:2009-10-26
Release date:2010-11-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
3KEK
  • Download 3kek
  • View 3kek
Molmil generated image of 3kek
CRYSTAL STRUCTURE OF HUMAN MMP-13 COMPLEXED WITH A (PYRIDIN-4-YL)-2H-TETRAZOLE COMPOUND
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Collins, B., Schnute, M.E.
Deposit date:2009-10-26
Release date:2010-11-10
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2009
6CN5
  • Download 6cn5
  • View 6cn5
Molmil generated image of 6cn5
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9B IN INVERSE AGONIST CONFORMATION
Descriptor:Nuclear receptor ROR-gamma, 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
6CN6
  • Download 6cn6
  • View 6cn6
Molmil generated image of 6cn6
RORC2 LBD COMPLEXED WITH COMPOUND 34
Descriptor:Nuclear receptor ROR-gamma, 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
6MNY
  • Download 6mny
  • View 6mny
Molmil generated image of 6mny
CRYSTAL STRUCTURE OF MOUSE BTK KINASE DOMAIN IN COMPLEX WITH COMPOUND 9A
Descriptor:Tyrosine-protein kinase, 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
Authors:Han, S., Caspers, N., Ohren, J.O.
Deposit date:2018-10-03
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.
ACS Med Chem Lett, 10, 2019
3HY7
  • Download 3hy7
  • View 3hy7
Molmil generated image of 3hy7
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH MARIMASTAT
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ZINC ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HY9
  • Download 3hy9
  • View 3hy9
Molmil generated image of 3hy9
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:Catalytic Domain of ADAMTS-5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HYG
  • Download 3hyg
  • View 3hyg
Molmil generated image of 3hyg
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3LJT
  • Download 3ljt
  • View 3ljt
Molmil generated image of 3ljt
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, 1,2-ETHANEDIOL, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N.
Deposit date:2010-01-26
Release date:2010-03-31
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Protein Sci., 20, 2011
3LJZ
  • Download 3ljz
  • View 3ljz
Molmil generated image of 3ljz
CRYSTAL STRUCTURE OF HUMAN MMP-13 COMPLEXED WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:Collagenase 3, CALCIUM ION, ZINC ION, ...
Authors:Shieh, H.-S., Kiefer, J.R.
Deposit date:2010-01-26
Release date:2011-02-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Protein Sci., 20, 2011
3T9T
  • Download 3t9t
  • View 3t9t
Molmil generated image of 3t9t
CRYSTAL STRUCTURE OF BTK MUTANT (F435T,K596R) COMPLEXED WITH IMIDAZO[1,5-A]QUINOXALINE
Descriptor:Tyrosine-protein kinase ITK/TSK, (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL
Authors:Han, S., Caspers, N.
Deposit date:2011-08-03
Release date:2011-10-12
Last modified:2011-10-26
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011