Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

7NKW
DownloadVisualize
BU of 7nkw by Molmil
Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin
Authors:Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M.
Deposit date:2021-02-19
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector
To Be Published
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
4RYG
DownloadVisualize
BU of 4ryg by Molmil
RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, ...
Authors:Ostermann, N.
Deposit date:2014-12-15
Release date:2015-03-25
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25, 2015
4TRY
DownloadVisualize
BU of 4try by Molmil
Structure of BACE1 complex with a HEA-type inhibitor
Descriptor: Beta-secretase 1, GLU-ILE-TIH-THC-NVA
Authors:Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
Deposit date:2014-06-18
Release date:2015-07-29
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure of BACE1 complex with an anti-HMC-type inhibitor
to be published
4RRS
DownloadVisualize
BU of 4rrs by Molmil
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Descriptor: (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION
Authors:Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P.
Deposit date:2014-11-06
Release date:2014-12-03
Last modified:2014-12-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
4RYC
DownloadVisualize
BU of 4ryc by Molmil
RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide, DIMETHYL SULFOXIDE, ...
Authors:Ostermann, N.
Deposit date:2014-12-15
Release date:2015-03-25
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25, 2015
4RZ1
DownloadVisualize
BU of 4rz1 by Molmil
RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR
Descriptor: (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ostermann, N.
Deposit date:2014-12-18
Release date:2015-03-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: Prime site exploration using an oxygen linker.
Bioorg.Med.Chem.Lett., 25, 2015
6UJ1
DownloadVisualize
BU of 6uj1 by Molmil
BACE2 mutant in complex with a macrocyclic compound
Descriptor: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-10-02
Release date:2020-10-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
4RRN
DownloadVisualize
BU of 4rrn by Molmil
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Descriptor: (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION
Authors:Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P.
Deposit date:2014-11-06
Release date:2014-12-03
Last modified:2014-12-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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
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
4S1G
DownloadVisualize
BU of 4s1g by Molmil
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide, Renin
Authors:Orth, P.
Deposit date:2015-01-13
Release date:2015-02-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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
5YGY
DownloadVisualize
BU of 5ygy by Molmil
Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K.
Deposit date:2017-09-27
Release date:2018-05-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain
J. Med. Chem., 61, 2018
5YIA
DownloadVisualize
BU of 5yia by Molmil
Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ...
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIE
DownloadVisualize
BU of 5yie by Molmil
Crystal Structure of KNI-10742 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIC
DownloadVisualize
BU of 5yic by Molmil
Crystal Structure of KNI-10333 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YGX
DownloadVisualize
BU of 5ygx by Molmil
Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K.
Deposit date:2017-09-27
Release date:2018-08-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization
J. Med. Chem., 61, 2018
5YIB
DownloadVisualize
BU of 5yib by Molmil
Crystal Structure of KNI-10743 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ...
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YID
DownloadVisualize
BU of 5yid by Molmil
Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
6WNY
DownloadVisualize
BU of 6wny by Molmil
Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15
Descriptor: 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION
Authors:Whittington, D.A.
Deposit date:2020-04-23
Release date:2020-06-03
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
6APR
DownloadVisualize
BU of 6apr by Molmil
STRUCTURES OF COMPLEXES OF RHIZOPUSPEPSIN WITH PEPSTATIN AND OTHER STATINE-CONTAINING INHIBITORS
Descriptor: PEPSTATIN, RHIZOPUSPEPSIN
Authors:Suguna, K, Davies, D.R.
Deposit date:1989-08-03
Release date:1991-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of complexes of rhizopuspepsin with pepstatin and other statine-containing inhibitors.
Proteins, 13, 1992
5JOD
DownloadVisualize
BU of 5jod by Molmil
Structure of proplasmepsin IV from Plasmodium falciparum
Descriptor: GLYCEROL, Proplasmepsin IV
Authors:Recacha, R, Akopjana, I, Tars, K, Jaudzems, K.
Deposit date:2016-05-02
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.528 Å)
Cite:Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins.
Acta Crystallogr.,Sect.F, 72, 2016

221051

건을2024-06-12부터공개중

PDB statisticsPDBj update infoContact PDBjnumon