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5P5V
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BU of 5p5v by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 256
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.059 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P6B
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BU of 5p6b by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 272
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.469 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P6R
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BU of 5p6r by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 288
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.269 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P75
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BU of 5p75 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 302
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.431 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P7J
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BU of 5p7j by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 316
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.307 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P7U
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BU of 5p7u by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 327
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.098 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8D
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BU of 5p8d by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 346
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.179 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8S
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BU of 5p8s by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 361
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.109 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5PEP
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BU of 5pep by Molmil
X-RAY ANALYSES OF ASPARTIC PROTEASES. II. THREE-DIMENSIONAL STRUCTURE OF THE HEXAGONAL CRYSTAL FORM OF PORCINE PEPSIN AT 2.3 ANGSTROMS RESOLUTION
Descriptor: PEPSIN
Authors:Cooper, J.B, Khan, G, Taylor, G, Tickle, I.J, Blundell, T.L.
Deposit date:1990-05-30
Release date:1990-07-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:X-ray analyses of aspartic proteinases. II. Three-dimensional structure of the hexagonal crystal form of porcine pepsin at 2.3 A resolution.
J.Mol.Biol., 214, 1990
5MBW
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BU of 5mbw by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3
Descriptor: BACE1 INHIBITOR PEPTIDE Pep#3, Beta-secretase 1, CHLORIDE ION
Authors:Kuglstatter, A, Stihle, M, Benz, J.
Deposit date:2016-11-09
Release date:2017-09-27
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
5MCO
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BU of 5mco by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE
Descriptor: BACE-1 EXOSITE PEPTIDE, Beta-secretase 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Authors:Kuglstatter, A, Stihle, M, Benz, J.
Deposit date:2016-11-10
Release date:2017-09-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
5MB5
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BU of 5mb5 by Molmil
Cocktail experiment C: fragments 103 and 171 in complex with Endothiapepsin
Descriptor: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Comparison of cocktails versus single soaking experiments
To Be Published
5MXD
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BU of 5mxd by Molmil
BACE-1 IN COMPLEX WITH LIGAND 32397778
Descriptor: Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine
Authors:Alexander, R.
Deposit date:2017-01-23
Release date:2018-02-14
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Human Beta Secretase 1 In Complex With Ligand 32397778
to be published
5N71
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BU of 5n71 by Molmil
CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1)
Descriptor: DI(HYDROXYETHYL)ETHER, Putative cathepsin d, SULFATE ION
Authors:Brynda, J, Hanova, I, Hobizalova, R, Mares, M.
Deposit date:2017-02-17
Release date:2017-12-27
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
5N7Q
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BU of 5n7q by Molmil
CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A
Descriptor: DI(HYDROXYETHYL)ETHER, GLYCEROL, PEPSTATIN A, ...
Authors:Brynda, J, Hanova, I, Hobizalova, R, Mares, M.
Deposit date:2017-02-21
Release date:2017-12-27
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
5MB7
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BU of 5mb7 by Molmil
Cocktail experiment B: fragments 224 and 236 at 50mM concentration
Descriptor: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, Endothiapepsin, GLYCEROL
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published
5MB3
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BU of 5mb3 by Molmil
Fragment 333 at a concentration of 50mM in complex with Endothiapepsin
Descriptor: 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.049 Å)
Cite:Comparison of cocktails versus single soaking experiments
To Be Published
5MLG
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BU of 5mlg by Molmil
Crystal structure of rat prorenin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
Authors:Yan, Y, Read, R.
Deposit date:2016-12-06
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of rat prorenin
To Be Published
5N70
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BU of 5n70 by Molmil
CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID
Descriptor: ALA-PHE-ARG-ILE-PRO-LEU-THR-ARG, Putative cathepsin d
Authors:Brynda, J, Hanova, I, Hobizalova, R, Mares, M.
Deposit date:2017-02-17
Release date:2017-12-27
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
5N7N
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BU of 5n7n by Molmil
CRYSTAL STRUCTURE OF CATHEPSIN D ZYMOGEN FROM THE TICK IXODES RICINUS (IRCD1)
Descriptor: AMMONIUM ION, Putative cathepsin d, SULFATE ION
Authors:Brynda, J, Hanova, I, Hobizalova, R, Mares, M.
Deposit date:2017-02-21
Release date:2017-12-27
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
5OG7
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BU of 5og7 by Molmil
Endothiapepsin in complex with hydrazide fragment
Descriptor: 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin
Authors:Metz, A, Klauser, P.C, Heine, A, Klebe, G.
Deposit date:2017-07-12
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.823 Å)
Cite:Endothiapepsin in complex with hydrazide fragment
To Be Published
5OJE
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BU of 5oje by Molmil
Endothiapepsin with Ligand VSK-B24
Descriptor: (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Gierse, R.M, Magari, F, Groves, M.R, Heine, A, Klebe, G, Hirsch, A.
Deposit date:2017-07-21
Release date:2018-09-12
Last modified:2018-11-21
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.
ChemMedChem, 13, 2018
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
Descriptor: Endothiapepsin, GLYCEROL, SULFATE ION
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published
5MCQ
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BU of 5mcq by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR
Descriptor: 1,2-ETHANEDIOL, BACE-1 ACTIVE AND EXOSITE BINDING INHIBITOR, Beta-secretase 1
Authors:Kuglstatter, A, Stihle, M, Benz, J.
Deposit date:2016-11-10
Release date:2017-09-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
5OYX
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BU of 5oyx by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 8
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.654 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

223532

数据于2024-08-07公开中

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