7FN9
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07A05 from the F2X-Universal Library | Descriptor: | 4-(4-ethylpiperazin-1-yl)aniline, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNY
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07F10 from the F2X-Universal Library | Descriptor: | 4-[(acetyloxy)methyl]benzoic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNA
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07A11 from the F2X-Universal Library | Descriptor: | 3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FOC
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08A01 from the F2X-Universal Library | Descriptor: | 2H-1-benzopyran-3-carboxylic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNJ
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07C10 from the F2X-Universal Library | Descriptor: | 2-[(cyclopentylamino)methyl]-6-methoxyphenol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FOG
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08B02 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide, N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide, ... | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNN
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07D07 from the F2X-Universal Library | Descriptor: | 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FOE
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08A08 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNU
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07F03 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FOS
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08D01 from the F2X-Universal Library | Descriptor: | (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNM
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07D05 from the F2X-Universal Library | Descriptor: | 5-bromo-N-(2-methoxyethyl)pyridine-3-carboxamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FOU
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08E01 from the F2X-Universal Library | Descriptor: | (1R)-1-(4-fluorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FNZ
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07F12 from the F2X-Universal Library | Descriptor: | 2-[(2-amino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7QIQ
| CRYSTAL STRUCTURE OF THE P1 aminobutanoic acid (ABU) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | Deposit date: | 2021-12-15 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin. Rsc Chem Biol, 3, 2022
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7QIT
| CRYSTAL STRUCTURE OF THE P1 trifluoroethylglycine (TfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | Deposit date: | 2021-12-15 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin. Rsc Chem Biol, 3, 2022
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7QIS
| CRYSTAL STRUCTURE OF THE P1 difluoroethylglycine (DfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | Deposit date: | 2021-12-15 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin. Rsc Chem Biol, 3, 2022
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7QIR
| CRYSTAL STRUCTURE OF THE P1 monofluorethylglycine(MfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | Deposit date: | 2021-12-15 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin. Rsc Chem Biol, 3, 2022
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5STC
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02F09 from the F2X-Universal Library | Descriptor: | 1-(2-chloroethyl)-1H-imidazole, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5ST4
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02D05 from the F2X-Universal Library | Descriptor: | (2R)-amino(3-chlorophenyl)acetonitrile, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5ST1
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02C03 from the F2X-Universal Library | Descriptor: | 5-methoxy-2-nitrosophenol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5ST6
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02D07 from the F2X-Universal Library | Descriptor: | (3R)-2,3-dihydro-1-benzofuran-3-amine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5ST5
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02D06 from the F2X-Universal Library | Descriptor: | (3S)-3-amino-3-(3-chlorophenyl)propan-1-ol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5STO
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03A12 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5ST7
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02E03 from the F2X-Universal Library | Descriptor: | (3R)-3-(benzylamino)oxolane-3-carboxylic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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5STP
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B02 from the F2X-Universal Library | Descriptor: | (1R)-2-(1H-imidazol-2-yl)-1-phenylethan-1-amine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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