4Y47
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![BU of 4y47 by Molmil](/molmil-images/mine/4y47) | Endothiapepsin in complex with fragment 162 | Descriptor: | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y53
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![BU of 4y53 by Molmil](/molmil-images/mine/4y53) | Endothiapepsin in complex with fragment 54 | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y5C
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![BU of 4y5c by Molmil](/molmil-images/mine/4y5c) | Endothiapepsin in complex with fragment 267 | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, ACETATE ION, Endothiapepsin, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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8OE5
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![BU of 8oe5 by Molmil](/molmil-images/mine/8oe5) | |
4Y5M
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![BU of 4y5m by Molmil](/molmil-images/mine/4y5m) | Endothiapepsin in complex with fragment 328 | Descriptor: | 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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8OOY
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![BU of 8ooy by Molmil](/molmil-images/mine/8ooy) | Pol I bound to extended and displaced DNA section - open conformation | Descriptor: | DNA polymerase I, Displacing Primer, Extending Primer, ... | Authors: | Botto, M, Borsellini, A, Lamers, M.H. | Deposit date: | 2023-04-06 | Release date: | 2023-08-09 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | A four-point molecular handover during Okazaki maturation. Nat.Struct.Mol.Biol., 30, 2023
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8OE1
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5YP2
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![BU of 5yp2 by Molmil](/molmil-images/mine/5yp2) | Crystal structure of dipeptidyl peptidase IV (DPP IV) with DPP4 inhibitor from Pseudoxanthomonas mexicana WO24 | Descriptor: | (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile, Dipeptidyl aminopeptidase 4, GLYCEROL | Authors: | Roppongi, S, Suzuki, Y, Tateoka, C, Fuimoto, M, Morisawa, S, Iizuka, I, Nakamura, A, Honma, N, Shida, Y, Ogasawara, W, Tanaka, N, Sakamoto, Y, Nonaka, T. | Deposit date: | 2017-11-01 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal structures of a bacterial dipeptidyl peptidase IV reveal a novel substrate recognition mechanism distinct from that of mammalian orthologues. Sci Rep, 8, 2018
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5YPJ
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1S4I
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![BU of 1s4i by Molmil](/molmil-images/mine/1s4i) | Crystal structure of a SOD-like protein from Bacillus subtilis | Descriptor: | CHLORIDE ION, ZINC ION, superoxide dismutase-like protein yojM | Authors: | Banci, L, Bertini, I, Calderone, V, Cramaro, F, Del Conte, R, Fantoni, A, Mangani, S, Quattrone, A, Viezzoli, M.S. | Deposit date: | 2004-01-16 | Release date: | 2005-04-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A prokaryotic superoxide dismutase paralog lacking two Cu ligands: from largely unstructured in solution to ordered in the crystal. Proc.Natl.Acad.Sci.Usa, 102, 2005
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5YCJ
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![BU of 5ycj by Molmil](/molmil-images/mine/5ycj) | Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly) imidazole-ligand | Descriptor: | Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly), IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Isogai, Y, Imamura, H, Nakae, S, Sumi, T, Takahashi, K, Nakagawa, T, Tsuneshige, A, Shirai, T. | Deposit date: | 2017-09-07 | Release date: | 2018-09-19 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Tracing whale myoglobin evolution by resurrecting ancient proteins. Sci Rep, 8, 2018
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6THM
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![BU of 6thm by Molmil](/molmil-images/mine/6thm) | Linalool Dehydratase Isomerase M125A mutant | Descriptor: | 1,2-ETHANEDIOL, Linalool dehydratase-isomerase protein LDI, MALONATE ION | Authors: | Cuetos, A, Zukic, E, Danesh-Azari, H.R, Grogan, G. | Deposit date: | 2019-11-20 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms Acs Catalysis, 2020
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6THX
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![BU of 6thx by Molmil](/molmil-images/mine/6thx) | IRAK4 in complex with inhibitor | Descriptor: | 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6TIA
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![BU of 6tia by Molmil](/molmil-images/mine/6tia) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-22 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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8ONH
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![BU of 8onh by Molmil](/molmil-images/mine/8onh) | Variant Surface Glycoprotein VSG11wt-Oil | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Variant surface glycoprotein, alpha-D-glucopyranose, ... | Authors: | Zeelen, J.P, Stebbins, C.E, Foti, K, Gkeka, A, Vlachou, E.P. | Deposit date: | 2023-04-03 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis, 17, 2023
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4Y3N
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![BU of 4y3n by Molmil](/molmil-images/mine/4y3n) | Endothiapepsin in complex with fragment 273 | Descriptor: | 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5YOH
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3WMF
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![BU of 3wmf by Molmil](/molmil-images/mine/3wmf) | Crystal structure of an inward-facing eukaryotic ABC multitrug transporter G277V/A278V/A279V mutant | Descriptor: | ATP-binding cassette, sub-family B, member 1, ... | Authors: | Kodan, A, Yamaguchi, T, Nakatsu, T, Kato, H. | Deposit date: | 2013-11-18 | Release date: | 2014-03-19 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for gating mechanisms of a eukaryotic P-glycoprotein homolog. Proc.Natl.Acad.Sci.USA, 111, 2014
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4Y3Z
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![BU of 4y3z by Molmil](/molmil-images/mine/4y3z) | Endothiapepsin in complex with fragment 41 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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8OH9
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![BU of 8oh9 by Molmil](/molmil-images/mine/8oh9) | Cryo-EM structure of the electron bifurcating transhydrogenase StnABC complex from Sporomusa Ovata (state 1) | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, Formate dehydrogenase-O, ... | Authors: | Kumar, A, Kremp, F, Mueller, V, Schuller, J.M. | Deposit date: | 2023-03-20 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular architecture and electron transfer pathway of the Stn family transhydrogenase. Nat Commun, 14, 2023
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8OH5
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![BU of 8oh5 by Molmil](/molmil-images/mine/8oh5) | Cryo-EM structure of the electron bifurcating transhydrogenase StnABC complex from Sporomusa Ovata (state 2) | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Kumar, A, Kremp, F, Mueller, V, Schuller, J.M. | Deposit date: | 2023-03-20 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular architecture and electron transfer pathway of the Stn family transhydrogenase. Nat Commun, 14, 2023
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5YP3
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![BU of 5yp3 by Molmil](/molmil-images/mine/5yp3) | Crystal structure of dipeptidyl peptidase IV (DPP IV) with Ile-Pro from Pseudoxanthomonas mexicana | Descriptor: | Dipeptidyl aminopeptidase 4, GLYCEROL, ISOLEUCINE, ... | Authors: | Roppongi, S, Suzuki, Y, Tateoka, C, Fuimoto, M, Morisawa, S, Iizuka, I, Nakamura, A, Honma, N, Shida, Y, Ogasawara, W, Tanaka, N, Sakamoto, Y, Nonaka, T. | Deposit date: | 2017-11-01 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal structures of a bacterial dipeptidyl peptidase IV reveal a novel substrate recognition mechanism distinct from that of mammalian orthologues. Sci Rep, 8, 2018
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4Y43
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![BU of 4y43 by Molmil](/molmil-images/mine/4y43) | Endothiapepsin in complex with fragment 42 | Descriptor: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4E
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3WNN
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![BU of 3wnn by Molmil](/molmil-images/mine/3wnn) | D308A mutant of Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase complexed with isomaltooctaose | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Cycloisomaltooligosaccharide glucanotransferase, ... | Authors: | Suzuki, N, Fujimoto, Z, Kim, Y.M, Momma, M, Kishine, N, Suzuki, R, Suzuki, S, Kitamura, S, Kobayashi, M, Kimura, A, Funane, K. | Deposit date: | 2013-12-10 | Release date: | 2014-02-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural elucidation of the cyclization mechanism of alpha-1,6-glucan by Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase. J.Biol.Chem., 289, 2014
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