Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
6MJW
DownloadVisualize
BU of 6mjw by Molmil
human cGAS catalytic domain bound with the inhibitor G150
Descriptor: 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-23
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.405 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6MJX
DownloadVisualize
BU of 6mjx by Molmil
human cGAS catalytic domain bound with cGAMP
Descriptor: Cyclic GMP-AMP synthase, ZINC ION, cGAMP
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-23
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6MJU
DownloadVisualize
BU of 6mju by Molmil
human cGAS catalytic domain bound with the inhibitor G108
Descriptor: 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-22
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
7KMY
DownloadVisualize
BU of 7kmy by Molmil
Structure of Mtb Lpd bound to 010705
Descriptor: Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Lima, C.D.
Deposit date:2020-11-03
Release date:2021-01-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions.
Acs Infect Dis., 7, 2021
4R91
DownloadVisualize
BU of 4r91 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Caldwell, J.P, Strickland, C.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R92
DownloadVisualize
BU of 4r92 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
Authors:Orth, P, Strickland, C, Caldwell, J.P.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R95
DownloadVisualize
BU of 4r95 by Molmil
BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Strickland, C, Caldwell, J.P.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R8Y
DownloadVisualize
BU of 4r8y by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Caldwell, J.P, Strickland, C.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R93
DownloadVisualize
BU of 4r93 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium
Descriptor: 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Strickland, C, Caldwell, J.P.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
3L5F
DownloadVisualize
BU of 3l5f by Molmil
Structure of BACE Bound to SCH736201
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3L5C
DownloadVisualize
BU of 3l5c by Molmil
Structure of BACE Bound to SCH723871
Descriptor: 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3LPJ
DownloadVisualize
BU of 3lpj by Molmil
Structure of BACE Bound to SCH743641
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
5I7U
DownloadVisualize
BU of 5i7u by Molmil
Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor
Descriptor: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G.
Deposit date:2016-02-18
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Acs Med.Chem.Lett., 7, 2016
3L59
DownloadVisualize
BU of 3l59 by Molmil
Structure of BACE Bound to SCH710413
Descriptor: (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3L58
DownloadVisualize
BU of 3l58 by Molmil
Structure of BACE Bound to SCH589432
Descriptor: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3LPI
DownloadVisualize
BU of 3lpi by Molmil
Structure of BACE Bound to SCH745132
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
3L5B
DownloadVisualize
BU of 3l5b by Molmil
Structure of BACE Bound to SCH713601
Descriptor: (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3L5E
DownloadVisualize
BU of 3l5e by Molmil
Structure of BACE Bound to SCH736062
Descriptor: (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3LPK
DownloadVisualize
BU of 3lpk by Molmil
Structure of BACE Bound to SCH747123
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
3LNK
DownloadVisualize
BU of 3lnk by Molmil
Structure of BACE bound to SCH743813
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Orth, P, Cumming, J.
Deposit date:2010-02-02
Release date:2010-04-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
3L5D
DownloadVisualize
BU of 3l5d by Molmil
Structure of BACE Bound to SCH723873
Descriptor: 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
4FS4
DownloadVisualize
BU of 4fs4 by Molmil
Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Descriptor: (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Stamford, A.
Deposit date:2012-06-26
Release date:2012-10-10
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon