Author results

4GV1
  • Download 4gv1
  • View 4gv1
Molmil generated image of 4gv1
PKB ALPHA IN COMPLEX WITH AZD5363
Descriptor:RAC-alpha serine/threonine-protein kinase, 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL
Authors:Addie, M., Ballard, P., Bird, G., Buttar, D., Currie, G., Davies, B., Debreczeni, J., Dry, H., Dudley, P., Greenwood, R., Hatter, G., Jestel, A., Johnson, P.D., Kettle, J.G., Lane, C., Lamont, G., Leach, A., Luke, R.W.A., Ogilvie, D., Page, K., Pass, M., Steinbacher, S., Steuber, H., Pearson, S., Ruston, L.
Deposit date:2012-08-30
Release date:2013-02-27
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
J.Med.Chem., 56, 2013
1HPO
  • Download 1hpo
  • View 1hpo
Molmil generated image of 1hpo
HIV-1 PROTEASE TRIPLE MUTANT/U103265 COMPLEX
Descriptor:HIV-1 PROTEASE, 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE
Authors:Watenpaugh, K.D., Janakiraman, M.N.
Deposit date:1996-12-10
Release date:1997-04-21
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones.
J.Med.Chem., 40, 1997
7UPJ
  • Download 7upj
  • View 7upj
Molmil generated image of 7upj
HIV-1 PROTEASE/U101935 COMPLEX
Descriptor:HIV-1 PROTEASE, N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
Authors:Watenpaugh, K.D., Janakiraman, M.N.
Deposit date:1996-12-05
Release date:1997-04-21
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones.
J.Med.Chem., 40, 1997
3RJM
  • Download 3rjm
  • View 3rjm
Molmil generated image of 3rjm
CASPASE2 IN COMPLEX WITH CHDI LIGAND 33C
Descriptor:Caspase-2, Peptide inhibitor (ACE)VDV(3PX)D-CHO
Authors:Abendroth, J., Lorimer, D., Stewart, L., Maillard, M., Kiselyov, A.S.
Deposit date:2011-04-15
Release date:2011-09-21
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Exploiting differences in caspase-2 and -3 S(2) subsites for selectivity: Structure-based design, solid-phase synthesis and in vitro activity of novel substrate-based caspase-2 inhibitors.
Bioorg.Med.Chem., 19, 2011
1D4S
  • Download 1d4s
  • View 1d4s
Molmil generated image of 1d4s
HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX
Descriptor:PROTEIN (HIV-1 PROTEASE), N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE
Authors:Watenpaugh, K.D., Janakiraman, M.N.
Deposit date:1999-10-05
Release date:1999-10-12
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based design of HIV protease inhibitors: sulfonamide-containing 5,6-dihydro-4-hydroxy-2-pyrones as non-peptidic inhibitors.
J.Med.Chem., 39, 1996
1D4Y
  • Download 1d4y
  • View 1d4y
Molmil generated image of 1d4y
HIV-1 PROTEASE TRIPLE MUTANT/TIPRANAVIR COMPLEX
Descriptor:PROTEIN (HIV-1 PROTEASE), N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE
Authors:Watenpaugh, K.D., Janakiraman, M.N.
Deposit date:1999-10-06
Release date:1999-10-13
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structure-based design of HIV protease inhibitors: sulfonamide-containing 5,6-dihydro-4-hydroxy-2-pyrones as non-peptidic inhibitors.
J.Med.Chem., 39, 1996
6NPT
  • Download 6npt
  • View 6npt
Molmil generated image of 6npt
TRK-A IN COMPLEX WITH LIGAND 1
Descriptor:High affinity nerve growth factor receptor, 4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Authors:Subramanian, G.
Deposit date:2019-01-18
Release date:2019-05-22
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Deciphering the allosteric binding mechanism of the human tropomyosin receptor kinase A (hTrkA) inhibitors.
Acs Chem.Biol., 2019
6NSP
  • Download 6nsp
  • View 6nsp
Molmil generated image of 6nsp
TRK-A IN COMPLEX WITH LIGAND 9
Descriptor:High affinity nerve growth factor receptor, N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
Authors:Subramanian, G., Brown, D.G.
Deposit date:2019-01-25
Release date:2019-05-22
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Deciphering the allosteric binding mechanism of the human tropomyosin receptor kinase A (hTrkA) inhibitors.
Acs Chem.Biol., 2019
6NSS
  • Download 6nss
  • View 6nss
Molmil generated image of 6nss
TRK-A IN COMPLEX WITH LIGAND 6
Descriptor:High affinity nerve growth factor receptor, N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
Authors:Subramanian, G., Brown, D.G.
Deposit date:2019-01-25
Release date:2019-05-22
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Deciphering the allosteric binding mechanism of the human tropomyosin receptor kinase A (hTrkA) inhibitors.
Acs Chem.Biol., 2019
5UPJ
  • Download 5upj
  • View 5upj
Molmil generated image of 5upj
HIV-2 PROTEASE/U99283 COMPLEX
Descriptor:HIV-2 PROTEASE, 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
Authors:Watenpaugh, K.D., Mulichak, A.M., Finzel, B.C.
Deposit date:1996-12-10
Release date:1997-04-21
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors.
J.Med.Chem., 38, 1995
6UPJ
  • Download 6upj
  • View 6upj
Molmil generated image of 6upj
HIV-2 PROTEASE/U99294 COMPLEX
Descriptor:HIV-2 PROTEASE, 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
Authors:Watenpaugh, K.D., Mulichak, A.M., Finzel, B.C.
Deposit date:1996-12-10
Release date:1997-04-21
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors.
J.Med.Chem., 38, 1995