5RC0
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![BU of 5rc0 by Molmil](/molmil-images/mine/5rc0) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E06a | Descriptor: | (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol, 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 (1.03 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RCD
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![BU of 5rcd by Molmil](/molmil-images/mine/5rcd) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H03a | 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 (1.02 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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1UU8
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![BU of 1uu8 by Molmil](/molmil-images/mine/1uu8) | Structure of human PDK1 kinase domain in complex with BIM-1 | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | Deposit date: | 2003-12-16 | Release date: | 2004-03-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1 Structure, 12, 2004
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5RCT
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![BU of 5rct by Molmil](/molmil-images/mine/5rct) | PanDDA analysis group deposition -- Endothiapepsin ground state model 15 | 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 (1.01 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RD9
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![BU of 5rd9 by Molmil](/molmil-images/mine/5rd9) | PanDDA analysis group deposition -- Endothiapepsin ground state model 31 | 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 (1.11 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RDS
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![BU of 5rds by Molmil](/molmil-images/mine/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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6QRZ
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![BU of 6qrz by Molmil](/molmil-images/mine/6qrz) | Crystal structure of R2-like ligand-binding oxidase from Sulfolobus acidocaldarius solved by 3D micro-crystal electron diffraction | Descriptor: | FE (III) ION, MANGANESE (III) ION, Ribonucleoside-diphosphate reductase | Authors: | Xu, H, Lebrette, H, Clabbers, M.T.B, Zhao, J, Griese, J.J, Zou, X, Hogbom, M. | Deposit date: | 2019-02-20 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | ELECTRON CRYSTALLOGRAPHY (3 Å) | Cite: | Solving a new R2lox protein structure by microcrystal electron diffraction. Sci Adv, 5, 2019
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6QS5
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![BU of 6qs5 by Molmil](/molmil-images/mine/6qs5) | |
5R0V
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![BU of 5r0v by Molmil](/molmil-images/mine/5r0v) | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 09, 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 (1.81 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R1A
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![BU of 5r1a by Molmil](/molmil-images/mine/5r1a) | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 25, 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 (1.73 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R1Q
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![BU of 5r1q by Molmil](/molmil-images/mine/5r1q) | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 41, 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 (1.86 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R26
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![BU of 5r26 by Molmil](/molmil-images/mine/5r26) | 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
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5R2K
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![BU of 5r2k by Molmil](/molmil-images/mine/5r2k) | 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
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5R30
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![BU of 5r30 by Molmil](/molmil-images/mine/5r30) | 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
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5R3G
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![BU of 5r3g by Molmil](/molmil-images/mine/5r3g) | 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
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5R3X
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![BU of 5r3x by Molmil](/molmil-images/mine/5r3x) | 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
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6GRE
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5G27
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![BU of 5g27 by Molmil](/molmil-images/mine/5g27) | Structure of Spin-labelled T4 lysozyme mutant L118C-R1 at Room Temperature | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, ENDOLYSIN, ... | Authors: | Gohlke, U, Consentius, P, Loll, B, Mueller, R, Kaupp, M, Heinemann, U, Risse, T. | Deposit date: | 2016-04-07 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-Ray Crystallography and Site-Directed Spin Labeling. J.Am.Chem.Soc., 138, 2016
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6SO0
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![BU of 6so0 by Molmil](/molmil-images/mine/6so0) | NMR solution structure of the family 14 carbohydrate binding module (CBM14) from human chitotriosidase | Descriptor: | Chitotriosidase-1 | Authors: | Madland, E, Crasson, O, Vandevenne, M, Sorlie, M, Aachmann, F.L. | Deposit date: | 2019-08-28 | Release date: | 2020-01-15 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | NMR and Fluorescence Spectroscopies Reveal the Preorganized Binding Site in Family 14 Carbohydrate-Binding Module from Human Chitotriosidase. Acs Omega, 4, 2019
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1KOD
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![BU of 1kod by Molmil](/molmil-images/mine/1kod) | RNA APTAMER COMPLEXED WITH CITRULLINE, NMR | Descriptor: | CITRULLINE, RNA (5'-R(P*AP*CP*GP*GP*UP*UP*AP*GP*GP*UP*CP*GP*CP*U)-3'), RNA (5'-R(P*AP*GP*AP*AP*GP*GP*AP*GP*UP*GP*U)-3') | Authors: | Yang, Y.S, Kochoyan, M, Burgstaller, P, Westhof, E, Famulok, M. | Deposit date: | 1996-03-28 | Release date: | 1996-11-08 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Structural basis of ligand discrimination by two related RNA aptamers resolved by NMR spectroscopy. Science, 272, 1996
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5G5R
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![BU of 5g5r by Molmil](/molmil-images/mine/5g5r) | |
6AWV
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![BU of 6awv by Molmil](/molmil-images/mine/6awv) | Ara h 8.01 in complex with epicatechin | Descriptor: | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, Ara h 8 allergen, BENZOIC ACID, ... | Authors: | Offermann, L.R, Perdue, M, McBride, J, Hurlburt, B.K, Maleki, S.J, Pote, S.S, Chruszcz, M. | Deposit date: | 2017-09-06 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure of PR-10 Allergen Ara h 8.01. To Be Published
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8AYV
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![BU of 8ayv by Molmil](/molmil-images/mine/8ayv) | |
6RIN
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![BU of 6rin by Molmil](/molmil-images/mine/6rin) | Cryo-EM structure of E. coli RNA polymerase backtracked elongation complex bound to GreB transcription factor | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Abdelkareem, M, Saint-Andre, C, Takacs, M, Papai, G, Crucifix, C, Guo, X, Ortiz, J, Weixlbaumer, A. | Deposit date: | 2019-04-24 | Release date: | 2019-07-03 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural Basis of Transcription: RNA Polymerase Backtracking and Its Reactivation. Mol.Cell, 75, 2019
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5BRV
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![BU of 5brv by Molmil](/molmil-images/mine/5brv) | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, ZINC ION, pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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