5N05
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![BU of 5n05 by Molmil](/molmil-images/mine/5n05) | X-ray crystal structure of an LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ... | Authors: | Frandsen, K.E.H, Poulsen, J.-C.N, Lo Leggio, L. | Deposit date: | 2017-02-02 | Release date: | 2017-03-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Unliganded and substrate bound structures of the cellooligosaccharide active lytic polysaccharide monooxygenase LsAA9A at low pH. Carbohydr. Res., 448, 2017
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6T5U
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![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T4E
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6T6Q
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![BU of 6t6q by Molmil](/molmil-images/mine/6t6q) | Crystal structure of Toxoplasma gondii Morn1 (extended conformation). | Descriptor: | Membrane occupation and recognition nexus protein MORN1 | Authors: | Grishkovskaya, I, Kostan, J, Sajko, S, Morriswood, B, Djinovic-Carugo, K. | Deposit date: | 2019-10-18 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.902 Å) | Cite: | Structures of three MORN repeat proteins and a re-evaluation of the proposed lipid-binding properties of MORN repeats. Plos One, 15, 2020
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7BQ0
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![BU of 7bq0 by Molmil](/molmil-images/mine/7bq0) | X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.771 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6T4T
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![BU of 6t4t by Molmil](/molmil-images/mine/6t4t) | ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26 | Descriptor: | (3alpha,8alpha)-cholest-5-ene-3,20-diol, 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, ... | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t. Proc.Natl.Acad.Sci.USA, 118, 2021
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5N22
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![BU of 5n22 by Molmil](/molmil-images/mine/5n22) | Structure of xEco2 acetyltransferase domain bound to K106-CoA conjugate | Descriptor: | (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid, GLY-ALA-LYS-LYX-ASP-GLN-TYR-PHE-LEU, XEco2 | Authors: | Chao, W.C.H, Wade, B.O, Singleton, M.R. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2017-09-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural Basis of Eco1-Mediated Cohesin Acetylation. Sci Rep, 7, 2017
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5N2M
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![BU of 5n2m by Molmil](/molmil-images/mine/5n2m) | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue To Be Published
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7BT5
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![BU of 7bt5 by Molmil](/molmil-images/mine/7bt5) | Crystal structure of plasmodium LysRS complexing with an antitumor compound | Descriptor: | LYSINE, Lysine--tRNA ligase, N4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine | Authors: | Zhou, J, Wang, J, Fang, P. | Deposit date: | 2020-03-31 | Release date: | 2020-09-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Inhibition of Plasmodium falciparum Lysyl-tRNA synthetase via an anaplastic lymphoma kinase inhibitor. Nucleic Acids Res., 48, 2020
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6T5L
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6T5R
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6T5X
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![BU of 6t5x by Molmil](/molmil-images/mine/6t5x) | Crystal structure of Salmonella typhimurium FabG in complex with NADPH at 1.5 A resolution | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] reductase FabG, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vella, P, Schnell, R, Schneider, G. | Deposit date: | 2019-10-17 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem., 30, 2021
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6T8F
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5N1W
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![BU of 5n1w by Molmil](/molmil-images/mine/5n1w) | Structure of xEco2 acetyltransferase domain bound to K105-CoA conjugate | Descriptor: | (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid, ILE-GLY-ALA-LYX-LYS-ALA,ILE-GLY-ALA-LYX-LYS-ALA,ILE-GLY-ALA-LYX-LYS-ALA,ILE-GLY-ALA-LYX-LYS-ALA, MAGNESIUM ION, ... | Authors: | Chao, W.C.H, Wade, B.O, Singleton, M.R. | Deposit date: | 2017-02-06 | Release date: | 2017-03-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis of Eco1-Mediated Cohesin Acetylation. Sci Rep, 7, 2017
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6T62
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6T6D
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![BU of 6t6d by Molmil](/molmil-images/mine/6t6d) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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7BVJ
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6T98
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![BU of 6t98 by Molmil](/molmil-images/mine/6t98) | Trypanothione Reductase from Leishmania infantum in complex with 9a | Descriptor: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Carriles, A.A, Hermoso, J.A. | Deposit date: | 2019-10-26 | Release date: | 2020-11-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
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5N5I
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![BU of 5n5i by Molmil](/molmil-images/mine/5n5i) | Crystal Structure of VIM-1 metallo-beta-lactamase in complex with hydrolysed meropenem | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Salimraj, R, Hinchliffe, P, Spencer, J. | Deposit date: | 2017-02-14 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases. FEBS J., 286, 2019
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7BVY
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![BU of 7bvy by Molmil](/molmil-images/mine/7bvy) | |
5N5G
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5N5P
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![BU of 5n5p by Molmil](/molmil-images/mine/5n5p) | Crystal structure of Ruminococcus flavefaciens' type III complex containing the fifth cohesin from scaffoldin B and the dockerin from scaffoldin A | Descriptor: | ACETONITRILE, CALCIUM ION, Putative cellulosomal scaffoldin protein | Authors: | Bule, P, Carvalho, A.L, Najmudin, S, Fontes, C.M.G.A. | Deposit date: | 2017-02-14 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Higher order scaffoldin assembly in Ruminococcus flavefaciens cellulosome is coordinated by a discrete cohesin-dockerin interaction. Sci Rep, 8, 2018
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6T8C
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![BU of 6t8c by Molmil](/molmil-images/mine/6t8c) | Crystal structure of formate dehydrogenase FDH2 enzyme from Granulicella mallensis MP5ACTX8 in the apo form. | Descriptor: | Formate dehydrogenase | Authors: | Robescu, M.S, Rubini, R, Filippini, F, Bergantino, B, Cendron, L. | Deposit date: | 2019-10-24 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | From the Amelioration of a NADP+-dependent Formate Dehydrogenase to the Discovery of a New Enzyme: Round Trip from Theory to Practice Chemcatchem, 2020
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5N7W
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![BU of 5n7w by Molmil](/molmil-images/mine/5n7w) | Computationally designed functional antibody | Descriptor: | Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A | Authors: | Hargreaves, D, Breed, J. | Deposit date: | 2017-02-21 | Release date: | 2018-11-14 | Last modified: | 2018-12-05 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Computational Design of Epitope-Specific Functional Antibodies. Cell Rep, 25, 2018
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6T8R
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![BU of 6t8r by Molmil](/molmil-images/mine/6t8r) | 3C-like protease from Southampton virus complexed with FMOPL000605a. | Descriptor: | 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol, DIMETHYL SULFOXIDE, Genome polyprotein, ... | Authors: | Guo, J, Cooper, J.B. | Deposit date: | 2019-10-24 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | In crystallo-screening for discovery of human norovirus 3C-like protease inhibitors. J Struct Biol X, 4, 2020
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