8PXB
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8Q11
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![BU of 8q11 by Molmil](/molmil-images/mine/8q11) | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126) | Descriptor: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q0Z
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![BU of 8q0z by Molmil](/molmil-images/mine/8q0z) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8PWY
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![BU of 8pwy by Molmil](/molmil-images/mine/8pwy) | Dye-decolourising peroxidase DtpB (112 kGy) | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Owen, R.L, Strange, R.W. | Deposit date: | 2023-07-21 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Dye-decolourising peroxidase DtpB (56 kGy) To Be Published
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8Q01
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![BU of 8q01 by Molmil](/molmil-images/mine/8q01) | Neck of phage 812 after tail contraction (C6) | Descriptor: | Adaptor protein, Capsid protein, Tail sheath protein, ... | Authors: | Cienikova, Z, Siborova, M, Fuzik, T, Plevka, P. | Deposit date: | 2023-07-27 | Release date: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (3.58 Å) | Cite: | Genome anchoring, retention, and release by neck proteins of Herelleviridae phage 812 To Be Published
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8PXE
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8Q12
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![BU of 8q12 by Molmil](/molmil-images/mine/8q12) | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2) | Descriptor: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q04
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![BU of 8q04 by Molmil](/molmil-images/mine/8q04) | |
8PW3
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8Q0W
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![BU of 8q0w by Molmil](/molmil-images/mine/8q0w) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8PXF
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7U9N
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![BU of 7u9n by Molmil](/molmil-images/mine/7u9n) | |
8Q14
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![BU of 8q14 by Molmil](/molmil-images/mine/8q14) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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6XU0
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![BU of 6xu0 by Molmil](/molmil-images/mine/6xu0) | |
8Q4B
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![BU of 8q4b by Molmil](/molmil-images/mine/8q4b) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1) | Descriptor: | (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-08-05 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8PHZ
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![BU of 8phz by Molmil](/molmil-images/mine/8phz) | Helical reconstruction of CHIKV nsP3 helical scaffolds | Descriptor: | Non-structural protein 3, ZINC ION | Authors: | Reguera, J, Hons, M, Zimberger, C, Ptchelkine, D, Jones, R, Desfosses, A. | Deposit date: | 2023-06-20 | Release date: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (2.35 Å) | Cite: | The alphavirus nsP3 protein forms helical tubular scaffolds important for viral replication and particle assembly To be published
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8Q3I
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![BU of 8q3i by Molmil](/molmil-images/mine/8q3i) | Mycobacterium smegmatis RNA polymerase in complex with HelD, SigA and RbpA in State I | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Koval, T, Krasny, L, Dohnalek, J, Kouba, T. | Deposit date: | 2023-08-04 | Release date: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.11 Å) | Cite: | Molecular insights into RNA polymerase recycling by mycobacterial HelD To Be Published
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8Q1I
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![BU of 8q1i by Molmil](/molmil-images/mine/8q1i) | Neck-tail junction of phage 812 after tail contraction (C6) | Descriptor: | Tail sheath protein, Tail terminator protein | Authors: | Cienikova, Z, Siborova, M, Fuzik, T, Plevka, P. | Deposit date: | 2023-07-31 | Release date: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.53 Å) | Cite: | Genome anchoring, retention, and release by neck proteins of Herelleviridae phage 812 To Be Published
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8Q0X
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![BU of 8q0x by Molmil](/molmil-images/mine/8q0x) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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6Q0H
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![BU of 6q0h by Molmil](/molmil-images/mine/6q0h) | |
8Q10
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![BU of 8q10 by Molmil](/molmil-images/mine/8q10) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-(hydroxymethyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-125) | Descriptor: | (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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4Y1Y
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![BU of 4y1y by Molmil](/molmil-images/mine/4y1y) | Complex of human Galectin-1 and (6OSO3)Galbeta1-3GlcNAc | Descriptor: | Galectin-1, beta-D-galactopyranose-(1-3)-methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside | Authors: | Lin, H.Y, Hsieh, T.J, Lin, C.H. | Deposit date: | 2015-02-09 | Release date: | 2016-04-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range To Be Published
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8Q0V
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![BU of 8q0v by Molmil](/molmil-images/mine/8q0v) | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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6Q18
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![BU of 6q18 by Molmil](/molmil-images/mine/6q18) | |
1C4V
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![BU of 1c4v by Molmil](/molmil-images/mine/1c4v) | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | Descriptor: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-09-25 | Release date: | 2000-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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