Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
4WK7
DownloadVisualize
BU of 4wk7 by Molmil
Crystal structure of human ADAMTS-4 in complex with inhibitor (compound 1, 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl} acetamide)
Descriptor: 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, CALCIUM ION, ...
Authors:Durbin, J.D, Stout, S.L.
Deposit date:2014-10-01
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
7MYR
DownloadVisualize
BU of 7myr by Molmil
BACE-1 in complex with compound #18
Descriptor: (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Hendle, J, Timm, D.E, Stout, S.L.
Deposit date:2021-05-21
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
7MYU
DownloadVisualize
BU of 7myu by Molmil
BACE-1 in complex with compound #22
Descriptor: Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION
Authors:Hendle, J, Timm, D.E, Stout, S.L.
Deposit date:2021-05-21
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
7MYI
DownloadVisualize
BU of 7myi by Molmil
BACE-1 in complex with compound #6
Descriptor: (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL
Authors:Hendle, J, Timm, D.E, Stout, S.L.
Deposit date:2021-05-21
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
7KCO
DownloadVisualize
BU of 7kco by Molmil
ROR gamma in complex with SCR2 and compound 3
Descriptor: 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ...
Authors:Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K.
Deposit date:2020-10-06
Release date:2021-04-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
6UWV
DownloadVisualize
BU of 6uwv by Molmil
BACE-1 in complex with compound #34
Descriptor: (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Hendle, J, Stout, S.L.
Deposit date:2019-11-05
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
5K13
DownloadVisualize
BU of 5k13 by Molmil
Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist
Descriptor: 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid, Retinoic acid receptor alpha
Authors:Wang, Y, Stout, S.L.
Deposit date:2016-05-17
Release date:2016-06-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Identification of potent and selective retinoic acid receptor gamma (RAR gamma ) antagonists for the treatment of osteoarthritis pain using structure based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
4EEV
DownloadVisualize
BU of 4eev by Molmil
Crystal structure of c-Met in complex with LY2801653
Descriptor: Hepatocyte growth factor receptor, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
Authors:Wang, Y, Stout, S.L.
Deposit date:2012-03-28
Release date:2013-04-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:LY2801653 is an orally bioavailable multi-kinase inhibitor with potent activity against MET, MST1R, and other oncoproteins, and displays anti-tumor activities in mouse xenograft models.
Invest New Drugs, 31, 2013
4WKI
DownloadVisualize
BU of 4wki by Molmil
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-CHLORO-N-{[(4S)-4-(1-METHYL-1H-IMIDAZOL-2-YL)-2,5-DIOXOIMIDAZOLIDIN-4-YL]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (compound 11)
Descriptor: 1,2-ETHANEDIOL, 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, ...
Authors:Durbin, J.D.
Deposit date:2014-10-02
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
4WKE
DownloadVisualize
BU of 4wke by Molmil
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide (compound 10)
Descriptor: 1,2-ETHANEDIOL, 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, ...
Authors:Durbin, J.D.
Deposit date:2014-10-02
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
4X7I
DownloadVisualize
BU of 4x7i by Molmil
Crystal Structure of BACE with amino thiazine inhibitor LY2886721
Descriptor: Beta-secretase 1, GLYCEROL, N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
Authors:Timm, D.E.
Deposit date:2014-12-09
Release date:2014-12-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans.
J.Neurosci., 35, 2015
4YBI
DownloadVisualize
BU of 4ybi by Molmil
Crystal structure of BACE with amino thiazine inhibitor LY2811376
Descriptor: (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL
Authors:Timm, D.E.
Deposit date:2015-02-18
Release date:2015-04-01
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor.
J.Neurosci., 31, 2011
6UWP
DownloadVisualize
BU of 6uwp by Molmil
BACE-1 in complex with compound #32
Descriptor: (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ...
Authors:Hendle, J, Timm, D.E.
Deposit date:2019-11-05
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
6UVP
DownloadVisualize
BU of 6uvp by Molmil
BACE-1 in complex with compound #3
Descriptor: Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ...
Authors:Hendle, J, Timm, D.E.
Deposit date:2019-11-04
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
6UVY
DownloadVisualize
BU of 6uvy by Molmil
BACE-1 in complex with compound #18
Descriptor: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ...
Authors:Hendle, J, Timm, D.E.
Deposit date:2019-11-04
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
6UVV
DownloadVisualize
BU of 6uvv by Molmil
BACE-1 in complex with compound #17
Descriptor: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ...
Authors:Hendle, J, Timm, D.E.
Deposit date:2019-11-04
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
4ZSM
DownloadVisualize
BU of 4zsm by Molmil
BACE crystal structure with bicyclic aminothiazine fragment
Descriptor: (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
4ZSQ
DownloadVisualize
BU of 4zsq by Molmil
BACE crystal structure with tricyclic aminothiazine inhibitor
Descriptor: Beta-secretase 1, GLYCEROL, N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
4ZSR
DownloadVisualize
BU of 4zsr by Molmil
BACE crystal structure with tricyclic aminothiazine inhibitor
Descriptor: Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
4ZSP
DownloadVisualize
BU of 4zsp by Molmil
BACE crystal structure with bicyclic aminothiazine inhibitor
Descriptor: Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide
Authors:Timm, D.E.
Deposit date:2015-05-13
Release date:2015-06-10
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
1ZCT
DownloadVisualize
BU of 1zct by Molmil
structure of glycogenin truncated at residue 270 in a complex with UDP
Descriptor: Glycogenin-1, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE
Authors:Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J.
Deposit date:2005-04-13
Release date:2005-04-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
1ZDF
DownloadVisualize
BU of 1zdf by Molmil
Ser162 mutant of glycogenin complexed with UDP-glucose and manganese
Descriptor: Glycogenin-1, MANGANESE (II) ION, SULFATE ION, ...
Authors:Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J.
Deposit date:2005-04-14
Release date:2005-04-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
1ZCY
DownloadVisualize
BU of 1zcy by Molmil
apo form of a mutant of glycogenin in which Asp159 is replaced by Ser
Descriptor: Glycogenin-1, SULFATE ION
Authors:Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J.
Deposit date:2005-04-13
Release date:2005-04-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
1ZCU
DownloadVisualize
BU of 1zcu by Molmil
apo form of the 162S mutant of glycogenin
Descriptor: Glycogenin-1
Authors:Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J.
Deposit date:2005-04-13
Release date:2005-04-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
1ZCV
DownloadVisualize
BU of 1zcv by Molmil
apo form of a mutant of glycogenin in which Asp159 is replaced by Asn
Descriptor: Glycogenin-1, SULFATE ION
Authors:Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J.
Deposit date:2005-04-13
Release date:2005-04-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005

 

12>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon