8PXB
 
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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
 | | 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
 | | 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
 | | 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
 | | 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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8PW3
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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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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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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
 | | 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
 | | 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
 | | 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
 | | 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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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
 | | 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
 | | 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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8Q65
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