8C6P
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![BU of 8c6p by Molmil](/molmil-images/mine/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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8C6Q
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![BU of 8c6q by Molmil](/molmil-images/mine/8c6q) | Fragment screening hit II bound to endothiapepsin | Descriptor: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, 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 (1.25 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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8C70
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![BU of 8c70 by Molmil](/molmil-images/mine/8c70) | Pyrrolidine fragment 1 bound to endothiapepsin | Descriptor: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | 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 (1.65 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
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![BU of 8c71 by Molmil](/molmil-images/mine/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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8C72
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![BU of 8c72 by Molmil](/molmil-images/mine/8c72) | Pyrrolidine fragment 10b bound to endothiapepsin | Descriptor: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-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 (1.2 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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8C74
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![BU of 8c74 by Molmil](/molmil-images/mine/8c74) | Pyrrolidine fragment 10d bound to endothiapepsin | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-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 (1.15 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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8C0Z
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![BU of 8c0z by Molmil](/molmil-images/mine/8c0z) | CryoEM structure of a tungsten-containing aldehyde oxidoreductase from Aromatoleum aromaticum | Descriptor: | Aldehyde:ferredoxin oxidoreductase,tungsten-containing, BENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Winiarska, A, Ramirez-Amador, F, Hege, D, Gemmecker, Y, Prinz, S, Hochberg, G, Heider, J, Szaleniec, M, Schuller, J.M. | Deposit date: | 2022-12-19 | Release date: | 2023-05-31 | Last modified: | 2023-06-14 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | A bacterial tungsten-containing aldehyde oxidoreductase forms an enzymatic decorated protein nanowire. Sci Adv, 9, 2023
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8C6S
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![BU of 8c6s by Molmil](/molmil-images/mine/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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8C6T
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![BU of 8c6t by Molmil](/molmil-images/mine/8c6t) | Fragment screening hit IV bound to endothiapepsin | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, 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 (1.15 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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7ZFW
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![BU of 7zfw by Molmil](/molmil-images/mine/7zfw) | |
8CR7
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![BU of 8cr7 by Molmil](/molmil-images/mine/8cr7) | |
8CR3
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![BU of 8cr3 by Molmil](/molmil-images/mine/8cr3) | |
8CR0
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![BU of 8cr0 by Molmil](/molmil-images/mine/8cr0) | Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2023-03-07 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography. J.Med.Chem., 66, 2023
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8CHX
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![BU of 8chx by Molmil](/molmil-images/mine/8chx) | |
8CR4
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![BU of 8cr4 by Molmil](/molmil-images/mine/8cr4) | |
8CGM
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![BU of 8cgm by Molmil](/molmil-images/mine/8cgm) | Structure of the lipoprotein transporter LolA from Porphyromonas gingivalis | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FORMIC ACID, GLYCEROL, ... | Authors: | Persson, K, Jaiman, D, Nagampalli, R. | Deposit date: | 2023-02-06 | Release date: | 2023-06-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A comparative analysis of lipoprotein transport proteins: LolA and LolB from Vibrio cholerae and LolA from Porphyromonas gingivalis. Sci Rep, 13, 2023
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8CM1
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![BU of 8cm1 by Molmil](/molmil-images/mine/8cm1) | Lol B - Localization of lipoprotein B from Vibrio cholera | Descriptor: | Outer-membrane lipoprotein LolB | Authors: | Jaiman, D, Persson, K. | Deposit date: | 2023-02-17 | Release date: | 2023-06-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | A comparative analysis of lipoprotein transport proteins: LolA and LolB from Vibrio cholerae and LolA from Porphyromonas gingivalis. Sci Rep, 13, 2023
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8CPH
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![BU of 8cph by Molmil](/molmil-images/mine/8cph) | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-03-02 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8CPI
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![BU of 8cpi by Molmil](/molmil-images/mine/8cpi) | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-03-02 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8CPJ
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![BU of 8cpj by Molmil](/molmil-images/mine/8cpj) | Crystal structure of PPAR gamma (PPARG) in an inactive form | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-03-02 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8C29
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![BU of 8c29 by Molmil](/molmil-images/mine/8c29) | Cryo-EM structure of photosystem II C2S2 supercomplex from Norway spruce (Picea abies) at 2.8 Angstrom resolution | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Kopecny, D, Semchonok, D.A, Kouril, R. | Deposit date: | 2022-12-21 | Release date: | 2023-07-26 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (2.785 Å) | Cite: | Cryo-EM structure of a plant photosystem II supercomplex with light-harvesting protein Lhcb8 and alpha-tocopherol. Nat.Plants, 9, 2023
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8CG3
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![BU of 8cg3 by Molmil](/molmil-images/mine/8cg3) | |
8CGG
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![BU of 8cgg by Molmil](/molmil-images/mine/8cgg) | |
8CGH
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![BU of 8cgh by Molmil](/molmil-images/mine/8cgh) | |
8CEF
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![BU of 8cef by Molmil](/molmil-images/mine/8cef) | Asymmetric Dimerization in a Transcription Factor Superfamily is Promoted by Allosteric Interactions with DNA | Descriptor: | DNA (26-MER), Nuclear receptor DNA binding domain, ZINC ION | Authors: | Patel, A.K.M, Shaik, T.B, McEwen, A.G, Moras, D, Klaholz, B.P, Billas, I.M.L. | Deposit date: | 2023-02-01 | Release date: | 2023-08-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.486 Å) | Cite: | Asymmetric dimerization in a transcription factor superfamily is promoted by allosteric interactions with DNA. Nucleic Acids Res., 51, 2023
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