5RD7
 
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 29 | | 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 (1.03 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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5RDL
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 45 | | 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 (1.09 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RE1
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 58 | | 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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5R11
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 15, DMSO-free | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R1J
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 34, DMSO-free | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-03 | | Last modified: | 2021-03-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R17
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 22, DMSO-free | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 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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5R1M
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 37, DMSO-free | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 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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5R23
 | | 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
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5R2F
 | | 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
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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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5R2V
 | | 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
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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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5R3C
 | | 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
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5R3Q
 | | 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
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5RC1
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E07a | | Descriptor: | 1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine, 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 (1.05 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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4Y38
 | | Endothiapepsin in complex with fragment B29 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-02-10 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2017-10-02 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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4JBR
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4DXX
 | | TGT K52M mutant crystallized at pH 8.5 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Jakobi, S, Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2012-02-28 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme.
Proteins, 82, 2014
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8T4A
 | | MD65 N332-GT5 SOSIP in complex with RM_N332_36 Fab and RM20A3 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MD65 N332-GT5 SOSIP gp120, ... | | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | | Deposit date: | 2023-06-08 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Vaccine priming of rare HIV broadly neutralizing antibody precursors in nonhuman primates.
Science, 384, 2024
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8T4K
 | | MD64 N332-GT5 SOSIP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MD64 N332-GT5 SOSIP gp120, ... | | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | | Deposit date: | 2023-06-09 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Vaccine priming of rare HIV broadly neutralizing antibody precursors in nonhuman primates.
Science, 384, 2024
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