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6TPB
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BU of 6tpb by Molmil
NMR structure of the apo-form of Pseudomonas fluorescens CopC
Descriptor: Putative copper resistance protein
Authors:Persson, K.C, Mayzel, M, Karlsson, B.G, Peciulyte, A, Olsson, L, Wittung Stafshede, P, Salomon Johansen, K, Horvath, I.
Deposit date:2019-12-13
Release date:2021-01-13
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:NMR structure of Pseudomonas fluorescens CopC
To Be Published
5FX6
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BU of 5fx6 by Molmil
Novel inhibitors of human rhinovirus 3C protease
Descriptor: RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Authors:Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q.
Deposit date:2016-02-24
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
5FX5
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BU of 5fx5 by Molmil
Novel inhibitors of human rhinovirus 3C protease
Descriptor: GLYCEROL, RHINOVIRUS 3C PROTEASE, TETRAETHYLENE GLYCOL, ...
Authors:Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q.
Deposit date:2016-02-24
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
4CTH
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BU of 4cth by Molmil
Neprilysin variant G399V,G714K in complex with phosphoramidon
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN, ...
Authors:Webster, C.I, Burrell, M, Olsson, L, Fowler, S.B, Digby, S, Sandercock, A, Snijder, A, Tebbe, J, Haupts, U, Grudzinska, J, Jermutus, L, Andersson, C.
Deposit date:2014-03-13
Release date:2014-08-13
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Engineering Neprilysin Activity and Specificity to Create a Novel Therapeutic for Alzheimer'S Disease.
Plos One, 9, 2014
8B48
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BU of 8b48 by Molmil
Structure of Lentithecium fluviatile carbohydrate esterase from the CE15 family (LfCE15C)
Descriptor: Carbohydrate esterase family 15 protein, FORMIC ACID, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scholzen, K, Mazurkewich, S, Poulsen, J.C.N, Larsbrink, J, Lo Leggio, L.
Deposit date:2022-09-20
Release date:2023-06-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural and functional investigation of a fungal member of carbohydrate esterase family 15 with potential specificity for rare xylans.
Acta Crystallogr D Struct Biol, 79, 2023
2VA5
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BU of 2va5 by Molmil
X-ray crystal structure of beta secretase complexed with compound 8c
Descriptor: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
6GS0
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BU of 6gs0 by Molmil
Native Glucuronoyl Esterase from Opitutus terrae
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, Putative acetyl xylan esterase, ...
Authors:Lo Leggio, L, Larsbrink, J, Meland Knudsen, R, Mazurkewich, S, Navarro Poulsen, J.C.
Deposit date:2018-06-13
Release date:2018-08-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Biochemical and structural features of diverse bacterial glucuronoyl esterases facilitating recalcitrant biomass conversion.
Biotechnol Biofuels, 11, 2018
6GRW
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BU of 6grw by Molmil
Glucuronoyl Esterase from Opitutus terrae (Au derivative)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Lo Leggio, L, Larsbrink, J, Meland Knudsen, R, Mazurkewich, S, Navarro Poulsen, J.C.
Deposit date:2018-06-12
Release date:2018-08-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Biochemical and structural features of diverse bacterial glucuronoyl esterases facilitating recalcitrant biomass conversion.
Biotechnol Biofuels, 11, 2018
6GU8
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BU of 6gu8 by Molmil
Glucuronoyl Esterase from Solibacter usitatus
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Putative acetyl xylan esterase
Authors:Lo Leggio, L, Larsbrink, J, Meland Knudsen, R, Mazurkewich, S, Navarro Poulsen, J.C.
Deposit date:2018-06-19
Release date:2018-08-15
Method:X-RAY DIFFRACTION (2.01807833 Å)
Cite:Biochemical and structural features of diverse bacterial glucuronoyl esterases facilitating recalcitrant biomass conversion.
Biotechnol Biofuels, 11, 2018
6GRY
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BU of 6gry by Molmil
Glucuronoyl Esterase from Solibacter usitatus.
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Putative acetyl xylan esterase, ...
Authors:Lo Leggio, L, Larsbrink, J, Meland Knudsen, R, Mazurkewich, S, Navarro Poulsen, J.C.
Deposit date:2018-06-12
Release date:2018-08-15
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.0003376 Å)
Cite:Biochemical and structural features of diverse bacterial glucuronoyl esterases facilitating recalcitrant biomass conversion.
Biotechnol Biofuels, 11, 2018
6HSW
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BU of 6hsw by Molmil
A CE15 glucuronoyl esterase from Teredinibacter turnerae T7901
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, Carbohydrate esterase family 15 domain protein, ...
Authors:Mazurkewich, S, Lo Leggio, L, Navarro Poulsen, J.C, Larsbrink, J.
Deposit date:2018-10-02
Release date:2019-03-20
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.14734387 Å)
Cite:Structure-function analyses reveal that a glucuronoyl esterase fromTeredinibacter turneraeinteracts with carbohydrates and aromatic compounds.
J.Biol.Chem., 294, 2019
6GG8
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BU of 6gg8 by Molmil
Mineralocorticoid receptor in complex with (s)-13
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ...
Authors:Edman, K, Aagaard, A, Tangefjord, S.
Deposit date:2018-05-03
Release date:2019-01-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
6GEV
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BU of 6gev by Molmil
Mineralocorticoid receptor in complex with (s)-13
Descriptor: 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one, GLYCEROL, Mineralocorticoid receptor, ...
Authors:Edman, K, Aagaard, A, Tangefjord, S.
Deposit date:2018-04-27
Release date:2019-01-09
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
6GGG
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BU of 6ggg by Molmil
Mineralocorticoid receptor in complex with (s)-13
Descriptor: 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, CHLORIDE ION, Mineralocorticoid receptor, ...
Authors:Edman, K, Aagaard, A, Tangefjord, S.
Deposit date:2018-05-03
Release date:2019-01-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
5MWP
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BU of 5mwp by Molmil
The structure of MR in complex with AZD9977.
Descriptor: 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, Mineralocorticoid receptor, NCOA1 peptide
Authors:Edman, K, Aagaard, A, Backstrom, S.
Deposit date:2017-01-19
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
5MWY
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BU of 5mwy by Molmil
The structure of MR in complex with eplerenone.
Descriptor: Mineralocorticoid receptor, NCOA1, eplerenone
Authors:Edman, K, Aagaard, A, Backstrom, S.
Deposit date:2017-01-20
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
4B1E
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BU of 4b1e by Molmil
New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Descriptor: (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine, BETA-SECRETASE 1
Authors:Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
4B1C
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BU of 4b1c by Molmil
New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Descriptor: (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE
Authors:Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
4B1D
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BU of 4b1d by Molmil
New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Descriptor: (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine, ACETATE ION, BETA-SECRETASE 1
Authors:Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
4B78
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BU of 4b78 by Molmil
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
4B72
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BU of 4b72 by Molmil
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
4B70
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BU of 4b70 by Molmil
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
4B77
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BU of 4b77 by Molmil
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013

217705

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