6FSO
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![BU of 6fso by Molmil](/molmil-images/mine/6fso) | Crystal Structure of TGT in complex with methyl({[5-(pyridin-3-yloxy)furan-2-yl]methyl})amine | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2018-02-20 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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6FWG
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![BU of 6fwg by Molmil](/molmil-images/mine/6fwg) | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with tetramannoside yeast mannan fragment | Descriptor: | ACETATE ION, Glycosyl hydrolase family 71, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-methyl alpha-D-mannopyranoside | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | Deposit date: | 2018-03-06 | Release date: | 2019-09-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci., 6, 2020
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6FWY
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6Q1Y
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6G20
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![BU of 6g20 by Molmil](/molmil-images/mine/6g20) | Crystal structure of a fluorescence optimized bathy phytochrome PAiRFP2 derived from wild-type Agp2 in its functional Meta-F intermediate state. | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, ... | Authors: | Schmidt, A, Sauthof, L, Szczepek, M, Scheerer, P. | Deposit date: | 2018-03-22 | Release date: | 2018-11-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structural snapshot of a bacterial phytochrome in its functional intermediate state. Nat Commun, 9, 2018
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6G3O
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![BU of 6g3o by Molmil](/molmil-images/mine/6g3o) | Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide | Descriptor: | (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide, CALCIUM ION, Histone deacetylase 2, ... | Authors: | Isabet, T, Aurelly, M, Chantalat, L, Thoreau, E. | Deposit date: | 2018-03-26 | Release date: | 2018-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma. Bioorg. Med. Chem. Lett., 28, 2018
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6GAQ
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![BU of 6gaq by Molmil](/molmil-images/mine/6gaq) | Crystal structure of oxidised Flavodoxin 2 from Bacillus cereus | Descriptor: | CALCIUM ION, FLAVIN MONONUCLEOTIDE, Flavodoxin, ... | Authors: | Lofstad, M, Gudim, I, Hersleth, H.-P. | Deposit date: | 2018-04-12 | Release date: | 2018-09-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Characterization of Different Flavodoxin Reductase-Flavodoxin (FNR-Fld) Interactions Reveals an Efficient FNR-Fld Redox Pair and Identifies a Novel FNR Subclass. Biochemistry, 57, 2018
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8EA9
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![BU of 8ea9 by Molmil](/molmil-images/mine/8ea9) | NKG2D complexed with inhibitor 4d | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | Deposit date: | 2022-08-28 | Release date: | 2023-05-03 | Last modified: | 2023-05-10 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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2NYA
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![BU of 2nya by Molmil](/molmil-images/mine/2nya) | Crystal structure of the periplasmic nitrate reductase (NAP) from Escherichia coli | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, IRON/SULFUR CLUSTER, MOLYBDENUM(VI) ION, ... | Authors: | Jepson, B.J.N, Richardson, D.J, Hemmings, A.M. | Deposit date: | 2006-11-20 | Release date: | 2006-12-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Spectropotentiometric and structural analysis of the periplasmic nitrate reductase from Escherichia coli J.Biol.Chem., 282, 2007
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6FNR
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![BU of 6fnr by Molmil](/molmil-images/mine/6fnr) | Ergothioneine-biosynthetic methyltransferase EgtD in complex with chlorohistidine | Descriptor: | (2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid, GLYCEROL, Histidine N-alpha-methyltransferase, ... | Authors: | Vit, A, Blankenfeldt, W, Seebeck, F.P. | Deposit date: | 2018-02-05 | Release date: | 2018-06-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase EgtD. ACS Chem. Biol., 13, 2018
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2ZJK
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8Q75
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6Q0H
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6FWB
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![BU of 6fwb by Molmil](/molmil-images/mine/6fwb) | Crystal structure of Mat2A at 1.79 Angstron resolution | Descriptor: | GLYCEROL, S-adenosylmethionine synthase isoform type-2, SODIUM ION, ... | Authors: | Zhou, A, Wei, Z, Bai, J, Wang, H. | Deposit date: | 2018-03-06 | Release date: | 2019-03-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Identification of a natural inhibitor of methionine adenosyltransferase 2A regulating one-carbon metabolism in keratinocytes. Ebiomedicine, 39, 2019
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6CSV
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![BU of 6csv by Molmil](/molmil-images/mine/6csv) | The structure of the Cep63-Cep152 heterotetrameric complex | Descriptor: | Centrosomal protein of 63 kDa,Centrosomal protein of 152 kDa | Authors: | Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S. | Deposit date: | 2018-03-21 | Release date: | 2019-03-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular architecture of a cylindrical self-assembly at human centrosomes. Nat Commun, 10, 2019
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5N9M
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![BU of 5n9m by Molmil](/molmil-images/mine/5n9m) | Crystal structure of GatD - a glutamine amidotransferase from Staphylococcus aureus involved in peptidoglycan amidation | Descriptor: | Cobyric acid synthase, GLUTAMINE, TETRAETHYLENE GLYCOL | Authors: | Leisico, F, Vieira, D, Romao, M.R, Trincao, J, Santos-Silva, T. | Deposit date: | 2017-02-25 | Release date: | 2018-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | First insights of peptidoglycan amidation in Gram-positive bacteria - the high-resolution crystal structure of Staphylococcus aureus glutamine amidotransferase GatD. Sci Rep, 8, 2018
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8DML
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![BU of 8dml by Molmil](/molmil-images/mine/8dml) | Vibrio parahaemolyticus VtrA/VtrC complex bound to the bile salt chenodeoxycholate | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHENODEOXYCHOLIC ACID, ... | Authors: | Tomchick, D.R, Orth, K, Zou, A.J. | Deposit date: | 2022-07-08 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Molecular determinants for differential activation of the bile acid receptor from the pathogen Vibrio parahaemolyticus. J.Biol.Chem., 299, 2023
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8DME
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![BU of 8dme by Molmil](/molmil-images/mine/8dme) | CYP102A1 in Open Conformation | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional cytochrome P450/NADPH--P450 reductase, FLAVIN MONONUCLEOTIDE, ... | Authors: | Su, M, Xu, H. | Deposit date: | 2022-07-08 | Release date: | 2023-07-19 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (6.5 Å) | Cite: | Insight into the conformational dynamics of cytochrome P450 CYP102A1 enzyme using Cryo-EM To Be Published
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8DMG
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![BU of 8dmg by Molmil](/molmil-images/mine/8dmg) | CYP102A1 in Closed Conformation | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional cytochrome P450/NADPH--P450 reductase, FLAVIN MONONUCLEOTIDE, ... | Authors: | Su, M, Xu, H. | Deposit date: | 2022-07-08 | Release date: | 2023-07-19 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Insight into the conformational dynamics of cytochrome P450 CYP102A1 enzyme using Cryo-EM To Be Published
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1XSC
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![BU of 1xsc by Molmil](/molmil-images/mine/1xsc) | Structure of the nudix enzyme AP4A hydrolase from homo sapiens (E63A mutant) in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bis(5'-nucleosyl)-tetraphosphatase | Authors: | Swarbrick, J.D, Buyya, S, Gunawardana, D, Gayler, K.R, McLennan, A.G, Gooley, P.R. | Deposit date: | 2004-10-18 | Release date: | 2004-12-21 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Structure and Substrate-binding Mechanism of Human Ap4A Hydrolase J.Biol.Chem., 280, 2005
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8FWP
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![BU of 8fwp by Molmil](/molmil-images/mine/8fwp) | Crystal Structure of CDC10 - CDC3 heterocomplex from Saccharomyces cerevisiae | Descriptor: | Cell division control protein 10, Cell division control protein 3, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Silva, R.M, Leonardo, D.A, Pereira, H.M, Garratt, R.C. | Deposit date: | 2023-01-23 | Release date: | 2023-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | A key piece of the puzzle: The central tetramer of the Saccharomyces cerevisiae septin protofilament and its implications for self-assembly. J.Struct.Biol., 215, 2023
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5M92
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![BU of 5m92 by Molmil](/molmil-images/mine/5m92) | PCE reductive dehalogenase from S. multivorans in complex with 2,4-dibromophenol | Descriptor: | 2,4-bis(bromanyl)phenol, BENZAMIDINE, BROMIDE ION, ... | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | Deposit date: | 2016-10-31 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.785 Å) | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer. Nat Commun, 8, 2017
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8DSV
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![BU of 8dsv by Molmil](/molmil-images/mine/8dsv) | The structure of NicA2 in complex with N-methylmyosmine | Descriptor: | DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent oxidoreductase, ... | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | Deposit date: | 2022-07-22 | Release date: | 2023-07-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme. Nat.Chem.Biol., 19, 2023
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6BY8
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![BU of 6by8 by Molmil](/molmil-images/mine/6by8) | Menin in complex with MI-1482 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Borkin, T, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | Deposit date: | 2017-12-20 | Release date: | 2018-11-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction. J.Med.Chem., 61, 2018
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6Q5A
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![BU of 6q5a by Molmil](/molmil-images/mine/6q5a) | |