5P5P
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5P5H
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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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5RE3
| PanDDA analysis group deposition -- Endothiapepsin ground state model 12 | 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: | 2024-10-09 | 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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5R2E
| PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 01, 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 (1.098 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5P2T
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5P7U
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5R22
| PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry E11, DMSO-free | Descriptor: | Endothiapepsin, [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol | 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 (1.098 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5P7K
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5P7G
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5RCU
| PanDDA analysis group deposition -- Endothiapepsin ground state model 16 | 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 (1.1 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5P65
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5SAK
| Endothiapepsin in complex with compound FU5-1 | Descriptor: | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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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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1OEX
| Atomic Resolution Structure of Endothiapepsin in Complex with a Hydroxyethylene Transition State Analogue Inhibitor H261 | Descriptor: | ENDOTHIAPEPSIN, GLYCEROL, INHIBITOR H261, ... | Authors: | Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Myles, D.A.A, Cooper, J.B. | Deposit date: | 2003-03-31 | Release date: | 2003-04-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides Protein Sci., 12, 2003
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4Y3S
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6RSV
| Endothiapepsin in complex with 017 | Descriptor: | 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-05-22 | Release date: | 2020-07-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Endothiapepsin in complex with 017 To Be Published
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8C6P
| Fragment screening hit I bound to endothiapepsin | Descriptor: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C71
| Pyrrolidine fragment 5b bound to endothiapepsin | Descriptor: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6S
| Fragment screening hit III bound to endothiapepsin | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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5RBY
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D11b | Descriptor: | 3-(1,3-thiazol-2-yl)propanoic acid, 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: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R29
| PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G09, DMSO-free | Descriptor: | (2R)-2-(acetylamino)-4-phenylbutanoic acid, 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: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.105 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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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: | 2024-10-16 | 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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5P7Q
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4Y4B
| Endothiapepsin in complex with fragment 323 | Descriptor: | 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.108 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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