7FLT
 
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P05G04 from the F2X-Universal Library | | Descriptor: | (1S)-1-(3-fluoro-4-methoxyphenyl)ethan-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 (1.73 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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7FNT
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07E12 from the F2X-Universal Library | | Descriptor: | 2-{[(3-bromophenyl)methyl]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 (1.61 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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7FLP
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P05F11 from the F2X-Universal Library | | Descriptor: | 2-methoxybenzamide, 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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7FNQ
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07E01 from the F2X-Universal Library | | Descriptor: | (3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic 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 (1.51 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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7FN6
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P06H06 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ethyl (3-methylanilino)(oxo)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 (1.5 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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7FOR
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08C12 from the F2X-Universal Library | | Descriptor: | (2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)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 (2.03 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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7FP3
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08F11 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide, 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 (1.76 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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7FP0
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08F02 from the F2X-Universal Library | | Descriptor: | 1-cyclopropylimidazolidin-2-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 (1.54 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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8PH4
 | | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | | Deposit date: | 2023-06-18 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.
Acs Chem.Biol., 19, 2024
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4HWY
 | | Trypanosoma brucei procathepsin B solved from 40 fs free-electron laser pulse data by serial femtosecond X-ray crystallography | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Redecke, L, Nass, K, DePonte, D.P, White, T.A, Rehders, D, Barty, A, Stellato, F, Liang, M, Barends, T.R.M, Boutet, S, Williams, G.W, Messerschmidt, M, Seibert, M.M, Aquila, A, Arnlund, D, Bajt, S, Barth, T, Bogan, M.J, Caleman, C, Chao, T.-C, Doak, R.B, Fleckenstein, H, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Johansson, L.C, Kassemeyer, S, Katona, G, Kirian, R.A, Koopmann, R, Kupitz, C, Lomb, L, Martin, A.V, Mogk, S, Neutze, R, Shoemann, R.L, Steinbrener, J, Timneanu, N, Wang, D, Weierstall, U, Zatsepin, N.A, Spence, J.C.H, Fromme, P, Schlichting, I, Duszenko, M, Betzel, C, Chapman, H. | | Deposit date: | 2012-11-09 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natively inhibited Trypanosoma brucei cathepsin B structure determined by using an X-ray laser.
Science, 339, 2013
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7O4F
 | | The DYW domain of A. thaliana OTP86 in its active state | | Descriptor: | Pentatricopeptide repeat-containing protein At3g63370, chloroplastic, ZINC ION | | Authors: | Weber, G, Palm, G.J, Takenaka, M, Barthel, T, Feiler, C, Weiss, M.S. | | Deposit date: | 2021-04-06 | | Release date: | 2021-06-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | DYW domain structures imply an unusual regulation principle in plant organellar RNA editing catalysis.
Nat Catal, 4, 2021
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7O4E
 | | The DYW domain of A. thaliana OTP86 in its inactive state | | Descriptor: | Pentatricopeptide repeat-containing protein At3g63370, chloroplastic, ZINC ION | | Authors: | Weber, G, Palm, G.J, Takenaka, M, Barthel, T, Feiler, C, Weiss, M.S. | | Deposit date: | 2021-04-06 | | Release date: | 2021-06-30 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | DYW domain structures imply an unusual regulation principle in plant organellar RNA editing catalysis.
Nat Catal, 4, 2021
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6ZWW
 | | Crystal structure of E. coli RNA helicase HrpA in complex with RNA | | Descriptor: | ATP-dependent RNA helicase HrpA, CALCIUM ION, ssRNA | | Authors: | Grass, L.M, Wollenhaupt, J, Barthel, T, Loll, B, Wahl, M.C. | | Deposit date: | 2020-07-29 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Large-scale ratcheting in a bacterial DEAH/RHA-type RNA helicase that modulates antibiotics susceptibility.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6ZWX
 | | Crystal structure of E. coli RNA helicase HrpA | | Descriptor: | ATP-dependent RNA helicase HrpA | | Authors: | Grass, L.M, Wollenhaupt, J, Barthel, T, Loll, B, Wahl, M.C. | | Deposit date: | 2020-07-29 | | Release date: | 2021-06-30 | | Last modified: | 2021-08-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Large-scale ratcheting in a bacterial DEAH/RHA-type RNA helicase that modulates antibiotics susceptibility.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AKP
 | | Crystal structure of E. coli RNA helicase HrpA-D305A | | Descriptor: | ATP-dependent RNA helicase HrpA | | Authors: | Grass, L.M, Wollenhaupt, J, Barthel, T, Loll, B, Wahl, M.C. | | Deposit date: | 2020-10-01 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Large-scale ratcheting in a bacterial DEAH/RHA-type RNA helicase that modulates antibiotics susceptibility.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5QY3
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry B03a | | Descriptor: | 2-[(1~{S})-1-azanylpropyl]phenol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY2
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry A12b | | Descriptor: | 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY4
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry B08a | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, R-1,2-PROPANEDIOL, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY6
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C05a | | Descriptor: | 2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY5
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C02a | | Descriptor: | 2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY1
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry A07a | | Descriptor: | (2-aminopyridin-3-yl)methanol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY7
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C08a | | Descriptor: | (1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QYB
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D06a | | Descriptor: | (3-methoxyphenyl)(pyrrolidin-1-yl)methanone, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QYA
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D02a | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, R-1,2-PROPANEDIOL, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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