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5R26
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BU of 5r26 by Molmil
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
5R2K
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BU of 5r2k by Molmil
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
5R30
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BU of 5r30 by Molmil
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
5R3G
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BU of 5r3g by Molmil
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
5R3X
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BU of 5r3x by Molmil
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
5R24
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BU of 5r24 by Molmil
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
5R2J
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BU of 5r2j by Molmil
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
5R2Y
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BU of 5r2y by Molmil
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
5R3D
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BU of 5r3d by Molmil
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
5R3T
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BU of 5r3t by Molmil
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
5R1X
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BU of 5r1x by Molmil
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
5R2C
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BU of 5r2c by Molmil
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
5R2S
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BU of 5r2s by Molmil
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
5R37
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BU of 5r37 by Molmil
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
5R3O
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BU of 5r3o by Molmil
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
5R23
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BU of 5r23 by Molmil
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
5R2F
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BU of 5r2f by Molmil
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
5R2V
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BU of 5r2v by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 19, 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 (1.048 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3C
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BU of 5r3c by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 36, 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 (0.949 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3Q
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BU of 5r3q by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 50, 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 (1.009 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R1W
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BU of 5r1w by Molmil
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
5R2D
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BU of 5r2d by Molmil
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H11, DMSO-free
Descriptor: 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, 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 (0.919 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R2T
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BU of 5r2t by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 17, 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 (1.009 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3B
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BU of 5r3b by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 35, 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 (1.17 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3P
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BU of 5r3p by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 49, 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 (1.077 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020

 

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