5STX
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![BU of 5stx by Molmil](/molmil-images/mine/5stx) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D01 from the F2X-Universal Library | Descriptor: | 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile, 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 (1.5 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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5STR
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![BU of 5str by Molmil](/molmil-images/mine/5str) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B04 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N-(1-phenylcyclobutyl)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 (1.45 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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5SU2
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![BU of 5su2 by Molmil](/molmil-images/mine/5su2) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D10 from the F2X-Universal Library | Descriptor: | 1-(6-methylpyridin-2-yl)-1,4-diazepane, 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 (1.85 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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5STY
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![BU of 5sty by Molmil](/molmil-images/mine/5sty) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D02 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate | 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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5SU4
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![BU of 5su4 by Molmil](/molmil-images/mine/5su4) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03E02 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N-[(3-bromophenyl)methyl]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 (1.66 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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5SU8
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![BU of 5su8 by Molmil](/molmil-images/mine/5su8) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03F01 from the F2X-Universal Library | Descriptor: | (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-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 (1.79 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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5SUA
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![BU of 5sua by Molmil](/molmil-images/mine/5sua) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03F12 from the F2X-Universal Library | Descriptor: | 3-oxo-3-(thiomorpholin-4-yl)propanenitrile, 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 (1.53 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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5SUE
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![BU of 5sue by Molmil](/molmil-images/mine/5sue) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03G10 from the F2X-Universal Library | Descriptor: | 2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)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 (1.7 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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5SUG
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![BU of 5sug by Molmil](/molmil-images/mine/5sug) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03H05 from the F2X-Universal Library | Descriptor: | 2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate, 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 (1.53 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
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![BU of 8ph4 by Molmil](/molmil-images/mine/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
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![BU of 4hwy by Molmil](/molmil-images/mine/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
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![BU of 7o4f by Molmil](/molmil-images/mine/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
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![BU of 7o4e by Molmil](/molmil-images/mine/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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6ZWX
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![BU of 6zwx by Molmil](/molmil-images/mine/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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6ZWW
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![BU of 6zww by Molmil](/molmil-images/mine/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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7AKP
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![BU of 7akp by Molmil](/molmil-images/mine/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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5R0Y
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![BU of 5r0y by Molmil](/molmil-images/mine/5r0y) | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 12, 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 (1.75 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R1D
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![BU of 5r1d by Molmil](/molmil-images/mine/5r1d) | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 28, 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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5R1T
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![BU of 5r1t by Molmil](/molmil-images/mine/5r1t) | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry A07, DMSO-free | Descriptor: | (2-aminopyridin-3-yl)methanol, 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 (1.187 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R28
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![BU of 5r28 by Molmil](/molmil-images/mine/5r28) | 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
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5R2Q
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![BU of 5r2q by Molmil](/molmil-images/mine/5r2q) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 14, 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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5R35
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![BU of 5r35 by Molmil](/molmil-images/mine/5r35) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 29, 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 (0.91 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R3L
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![BU of 5r3l by Molmil](/molmil-images/mine/5r3l) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 45, 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 (0.94 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R41
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![BU of 5r41 by Molmil](/molmil-images/mine/5r41) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 61, 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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5RC3
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![BU of 5rc3 by Molmil](/molmil-images/mine/5rc3) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F03a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, 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 (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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