5RDP
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![BU of 5rdp by Molmil](/molmil-images/mine/5rdp) | PanDDA analysis group deposition -- Endothiapepsin ground state model 41 | 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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5RC7
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![BU of 5rc7 by Molmil](/molmil-images/mine/5rc7) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F11a | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, 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 (0.97 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RE1
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![BU of 5re1 by Molmil](/molmil-images/mine/5re1) | PanDDA analysis group deposition -- Endothiapepsin ground state model 58 | 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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5R3D
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![BU of 5r3d by Molmil](/molmil-images/mine/5r3d) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 37, 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 (0.979 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R3R
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![BU of 5r3r by Molmil](/molmil-images/mine/5r3r) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 51, 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 (0.979 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5MB5
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![BU of 5mb5 by Molmil](/molmil-images/mine/5mb5) | |
1GVT
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![BU of 1gvt by Molmil](/molmil-images/mine/1gvt) | Endothiapepsin complex with CP-80,794 | Descriptor: | ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide, SULFATE ION | Authors: | Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B. | Deposit date: | 2002-02-27 | Release date: | 2002-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism J.Mol.Biol., 318, 2002
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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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5RDN
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![BU of 5rdn by Molmil](/molmil-images/mine/5rdn) | PanDDA analysis group deposition -- Endothiapepsin ground state model 47 | 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 (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RD8
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![BU of 5rd8 by Molmil](/molmil-images/mine/5rd8) | PanDDA analysis group deposition -- Endothiapepsin ground state model 30 | 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 (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RDX
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![BU of 5rdx by Molmil](/molmil-images/mine/5rdx) | PanDDA analysis group deposition -- Endothiapepsin ground state model 54 | 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 (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RBV
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![BU of 5rbv by Molmil](/molmil-images/mine/5rbv) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D04a | 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: | 2024-04-24 | 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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5RDA
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![BU of 5rda by Molmil](/molmil-images/mine/5rda) | PanDDA analysis group deposition -- Endothiapepsin ground state model 32 | 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 (0.98 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5SAR
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![BU of 5sar by Molmil](/molmil-images/mine/5sar) | Endothiapepsin in complex with compound FU290-1 | Descriptor: | (1,4-phenylene)bis(methylene) dicarbamimidothioate, 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 (0.98 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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4Y5L
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![BU of 4y5l by Molmil](/molmil-images/mine/4y5l) | Endothiapepsin in its apo form | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5RCB
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![BU of 5rcb by Molmil](/molmil-images/mine/5rcb) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G09a | Descriptor: | (2R)-2-(acetylamino)-4-phenylbutanoic 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: | 2020-06-17 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R2G
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![BU of 5r2g by Molmil](/molmil-images/mine/5r2g) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 03, 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 (0.998 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R34
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![BU of 5r34 by Molmil](/molmil-images/mine/5r34) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 28, 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 (0.999 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R2L
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![BU of 5r2l by Molmil](/molmil-images/mine/5r2l) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 09, 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 (0.999 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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2JJJ
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![BU of 2jjj by Molmil](/molmil-images/mine/2jjj) | Endothiapepsin in complex with a gem-diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-09 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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1GVW
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![BU of 1gvw by Molmil](/molmil-images/mine/1gvw) | Endothiapepsin complex with PD-130,328 | Descriptor: | ENDOTHIAPEPSIN, N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | Authors: | Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B. | Deposit date: | 2002-02-27 | Release date: | 2002-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism J.Mol.Biol., 318, 2002
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1GVX
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![BU of 1gvx by Molmil](/molmil-images/mine/1gvx) | Endothiapepsin complexed with H256 | Descriptor: | ENDOTHIAPEPSIN, INHIBITOR H256, SULFATE ION | Authors: | Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B. | Deposit date: | 2002-02-27 | Release date: | 2002-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism J.Mol.Biol., 318, 2002
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5RCJ
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![BU of 5rcj by Molmil](/molmil-images/mine/5rcj) | PanDDA analysis group deposition -- Endothiapepsin ground state model 04 | 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 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RE2
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![BU of 5re2 by Molmil](/molmil-images/mine/5re2) | PanDDA analysis group deposition -- Endothiapepsin ground state model 59 | 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 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RC4
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![BU of 5rc4 by Molmil](/molmil-images/mine/5rc4) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F04a | 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 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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