Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

7XGK
DownloadVisualize
BU of 7xgk by Molmil
Human renin in complex with compound1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND
著者Kashima, A.
登録日2022-04-05
公開日2022-08-31
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.
Acs Med.Chem.Lett., 13, 2022
7XGP
DownloadVisualize
BU of 7xgp by Molmil
Human renin in complex with compound3
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND
著者Kashima, A.
登録日2022-04-05
公開日2022-09-07
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor.
J.Med.Chem., 65, 2022
2IL2
DownloadVisualize
BU of 2il2 by Molmil
Crystal Structure of Human Renin Complexed with Inhibitor
分子名称: CITRIC ACID, N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE, Renin
著者Mochalkin, I.
登録日2006-10-02
公開日2006-12-05
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
2IKU
DownloadVisualize
BU of 2iku by Molmil
Crystal Structure of Human Renin Complexed with Inhibitors
分子名称: 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE, Renin
著者Mochalkin, I.
登録日2006-10-02
公開日2006-12-05
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
2IGY
DownloadVisualize
BU of 2igy by Molmil
Achiral, Cheap and Potent Inhibitors of Plasmepsins II
分子名称: N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE, Plasmepsin-2
著者Prade, L.
登録日2006-09-25
公開日2006-11-28
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV.
Chemmedchem, 1, 2006
5VPM
DownloadVisualize
BU of 5vpm by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
著者Concha, N, Zhao, B.
登録日2017-05-05
公開日2017-10-18
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
2IQG
DownloadVisualize
BU of 2iqg by Molmil
Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE)
分子名称: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Benson, T.E, Woods, D.D, Prince, D.B, Tomasselli, A.G, Emmons, T.L.
登録日2006-10-13
公開日2007-02-27
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.
J.Med.Chem., 50, 2007
2IS0
DownloadVisualize
BU of 2is0 by Molmil
Crystal structure of human Beta-secretase complexed with inhibitor
分子名称: (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE, Beta-secretase 1
著者Munshi, S.
登録日2006-10-16
公開日2006-11-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
2IRZ
DownloadVisualize
BU of 2irz by Molmil
Crystal structure of human Beta-secretase complexed with inhibitor
分子名称: 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1
著者Munshi, S.
登録日2006-10-16
公開日2006-11-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
5VRP
DownloadVisualize
BU of 5vrp by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
著者Concha, N, Zhao, B.
登録日2017-05-11
公開日2017-10-18
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.22 Å)
主引用文献Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5V8V
DownloadVisualize
BU of 5v8v by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
著者Concha, N, Zhao, B.
登録日2017-03-22
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5V0N
DownloadVisualize
BU of 5v0n by Molmil
BACE1 in complex with inhibitor 5g
分子名称: Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ...
著者Mesecar, A, Ghosh, A, Yen, Y.-C.
登録日2017-02-28
公開日2017-05-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.155 Å)
主引用文献Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
7N4N
DownloadVisualize
BU of 7n4n by Molmil
BACE-2 in complex with ligand 36
分子名称: 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ...
著者Shaffer, P.L.
登録日2021-06-04
公開日2021-10-06
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
7N66
DownloadVisualize
BU of 7n66 by Molmil
BACE-1 in complex with ligand 12
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Shaffer, P.L.
登録日2021-06-07
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
7MYR
DownloadVisualize
BU of 7myr by Molmil
BACE-1 in complex with compound #18
分子名称: (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, ...
著者Hendle, J, Timm, D.E, Stout, S.L.
登録日2021-05-21
公開日2021-07-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献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
分子名称: 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
著者Hendle, J, Timm, D.E, Stout, S.L.
登録日2021-05-21
公開日2021-07-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献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
分子名称: (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
著者Hendle, J, Timm, D.E, Stout, S.L.
登録日2021-05-21
公開日2021-07-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin
著者Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M.
登録日2021-02-19
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector
To Be Published
5UYU
DownloadVisualize
BU of 5uyu by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12
分子名称: (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M, Sickmier, E.A.
登録日2017-02-24
公開日2017-05-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
3WZ7
DownloadVisualize
BU of 3wz7 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (6)
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
著者Kuhnert, M, Steuber, H, Diederich, W.E.
登録日2014-09-19
公開日2015-08-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
3ZKM
DownloadVisualize
BU of 3zkm by Molmil
BACE2 FAB COMPLEX
分子名称: BETA-SECRETASE 2, DIMETHYL SULFOXIDE, FAB HEAVY CHAIN, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-23
公開日2013-05-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZLQ
DownloadVisualize
BU of 3zlq by Molmil
BACE2 XAPERONE COMPLEX
分子名称: 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, BETA-SECRETASE 2, XA4813
著者Kuglstatter, A, Stihle, M.
登録日2013-02-04
公開日2013-05-01
最終更新日2013-06-05
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
3ZKI
DownloadVisualize
BU of 3zki by Molmil
BACE2 MUTANT STRUCTURE WITH LIGAND
分子名称: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-23
公開日2013-05-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKX
DownloadVisualize
BU of 3zkx by Molmil
TERNARY BACE2 XAPERONE COMPLEX
分子名称: BETA-SECRETASE 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Kuglstatter, A, Banner, D.W, Benz, J, Bertschinger, J, Burger, D, Cuppuleri, S, Debulpaep, M, Gast, A, Grabulovski, D, Gsell, B, Hilpert, H, Huber, W, Kusznir, E, Laeremans, T, Matile, H, Rufer, A, Schlatter, D, Steyeart, J, Stihle, M, Thoma, R, Weber, M, Ruf, A.
登録日2013-01-25
公開日2013-05-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
6DHC
DownloadVisualize
BU of 6dhc by Molmil
X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand
分子名称: (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ...
著者Mesecar, A.D, Lendy, E.K.
登録日2018-05-19
公開日2018-07-25
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018

221716

件を2024-06-26に公開中

PDB statisticsPDBj update infoContact PDBjnumon