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6BFD
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BU of 6bfd by Molmil
BACE crystal structure with hydroxy pyrrolidine inhibitor
Descriptor: 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, Beta-secretase 1, GLYCEROL
Authors:Timm, D.E.
Deposit date:2017-10-26
Release date:2017-11-15
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
6APR
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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
5YIE
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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
5YID
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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
5YIC
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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
5YIB
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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
5YIA
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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
5YGY
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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
5YGX
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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
5VRP
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BU of 5vrp by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
Authors:Concha, N, Zhao, B.
Deposit date:2017-05-11
Release date:2017-10-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5VPM
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BU of 5vpm by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
Authors:Concha, N, Zhao, B.
Deposit date:2017-05-05
Release date:2017-10-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5V8V
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BU of 5v8v by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 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
Authors:Concha, N, Zhao, B.
Deposit date:2017-03-22
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5V0N
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BU of 5v0n by Molmil
BACE1 in complex with inhibitor 5g
Descriptor: 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, ...
Authors:Mesecar, A, Ghosh, A, Yen, Y.-C.
Deposit date:2017-02-28
Release date:2017-05-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.155 Å)
Cite: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
5UYU
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BU of 5uyu by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12
Descriptor: (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, ...
Authors:Whittington, D.A, Long, A.M, Sickmier, E.A.
Deposit date:2017-02-24
Release date:2017-05-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
5UX4
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BU of 5ux4 by Molmil
Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Descriptor: (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Sickmier, A.
Deposit date:2017-02-22
Release date:2018-06-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.805 Å)
Cite:Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
5TOL
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BU of 5tol by Molmil
CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE
Descriptor: Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
Authors:Muckelbauer, J.K.
Deposit date:2016-10-18
Release date:2016-11-23
Last modified:2016-12-07
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5TMK
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BU of 5tmk by Molmil
Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
Descriptor: 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-10-13
Release date:2017-10-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
To be published
5TMG
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BU of 5tmg by Molmil
Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-10-12
Release date:2017-10-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
To be published
5T4S
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BU of 5t4s by Molmil
Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W.
Deposit date:2016-08-30
Release date:2016-10-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Novel approach of fragment-based lead discovery applied to renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5T1W
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BU of 5t1w by Molmil
Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality
Descriptor: (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, CHLORIDE ION, ...
Authors:Parris, K.D, Vajdos, F.
Deposit date:2016-08-22
Release date:2017-01-11
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5T1U
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BU of 5t1u by Molmil
Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality
Descriptor: (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ...
Authors:Parris, K.D, Vajdos, F.
Deposit date:2016-08-22
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5SZ9
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BU of 5sz9 by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-08-12
Release date:2016-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5SY3
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BU of 5sy3 by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-08-10
Release date:2016-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5SY2
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BU of 5sy2 by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-08-10
Release date:2016-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5SXN
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BU of 5sxn by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-08-09
Release date:2016-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016

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