5R1T
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY A07, DMSO-FREE
Descriptor:Endothiapepsin, (2-aminopyridin-3-yl)methanol
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 (1.187 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R1U
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY B03, DMSO-FREE
Descriptor:Endothiapepsin, 2-[(1R)-1-aminopropyl]phenol
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 (1.039 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R1V
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY C04, DMSO-FREE
Descriptor:Endothiapepsin, 2-hydrazinyl-4-methoxypyrimidine
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 (0.94 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R1W
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY C11, DMSO-FREE
Descriptor:Endothiapepsin, N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
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 (1.077 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R1X
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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
5R1Y
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY D10, DMSO-FREE
Descriptor:Endothiapepsin, 2-methyl-N-(4-methylphenyl)-L-alanine
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
5R1Z
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY D11, DMSO-FREE
Descriptor:Endothiapepsin, 3-(1,3-thiazol-2-yl)propanoic acid
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 (1.067 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R20
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY E06, DMSO-FREE
Descriptor:Endothiapepsin, (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
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 (1.009 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R21
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY E07, DMSO-FREE
Descriptor:Endothiapepsin, 1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine
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 (1.047 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R22
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY E11, DMSO-FREE
Descriptor:Endothiapepsin, [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
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 (1.098 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R23
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY F03, DMSO-FREE
Descriptor:Endothiapepsin, N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
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
5R24
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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
5R25
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY F08, DMSO-FREE
Descriptor:Endothiapepsin, 4-[(methylamino)methyl]phenol, ACETATE ION
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 (1.078 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R26
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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
5R27
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY G03, DMSO-FREE
Descriptor:Endothiapepsin, 3-ethoxybenzene-1-carboximidamide
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
5R28
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY G08, DMSO-FREE
Descriptor:Endothiapepsin, N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
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 (1.019 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R29
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY G09, DMSO-FREE
Descriptor:Endothiapepsin, (2R)-2-(acetylamino)-4-phenylbutanoic acid
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 (1.105 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2A
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY H02, DMSO-FREE
Descriptor:Endothiapepsin, 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one
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 (1.049 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2B
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY H03, DMSO-FREE
Descriptor:Endothiapepsin, N-[(benzyloxy)carbonyl]-N-methyl-L-alanine
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 (1.019 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2C
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY H05, DMSO-FREE
Descriptor:Endothiapepsin, 6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
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
5R2D
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PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT F2X-ENTRY H11, DMSO-FREE
Descriptor:Endothiapepsin, 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea
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 (0.919 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2E
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PANDDA ANALYSIS GROUP DEPOSITION -- AUTO-REFINED DATA OF ENDOTHIAPEPSIN FOR GROUND STATE MODEL 01, 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 (1.098 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2F
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PANDDA ANALYSIS GROUP DEPOSITION -- AUTO-REFINED DATA OF ENDOTHIAPEPSIN FOR GROUND STATE MODEL 02, 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 (1.119 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2G
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PANDDA ANALYSIS GROUP DEPOSITION -- AUTO-REFINED DATA OF ENDOTHIAPEPSIN FOR GROUND STATE MODEL 03, 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 (0.998 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2H
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PANDDA ANALYSIS GROUP DEPOSITION -- AUTO-REFINED DATA OF ENDOTHIAPEPSIN FOR GROUND STATE MODEL 04, 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 (1.018 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020