5P06
 
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5OZC
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5R26
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G02, DMSO-free | | Descriptor: | Endothiapepsin, methyl [3-(aminomethyl)phenoxy]acetate | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.058 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2K
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 07, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.029 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R30
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 24, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.038 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3G
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 40, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.106 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3X
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 57, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.165 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RC0
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E06a | | Descriptor: | (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RCD
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H03a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RCT
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 15 | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RD9
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 31 | | Descriptor: | Endothiapepsin | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RDS
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 49 | | Descriptor: | Endothiapepsin | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R24
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry F04, DMSO-free | | Descriptor: | Endothiapepsin, N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2J
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 06, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.007 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2Y
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 22, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.008 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3D
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 37, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (0.979 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3T
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 53, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.069 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R1X
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry D04, DMSO-free | | Descriptor: | Endothiapepsin, methyl 4-fluoro-L-phenylalaninate | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.069 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2C
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H05, DMSO-free | | Descriptor: | 6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine, Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.184 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2S
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 16, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R37
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 31, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.038 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3O
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 48, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.217 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5OG7
 | | 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
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5OJE
 | | 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
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5OYR
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