5EHW
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![BU of 5ehw by Molmil](/molmil-images/mine/5ehw) | human carbonic anhydrase II in complex with ligand | Descriptor: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B. | Deposit date: | 2015-10-29 | Release date: | 2016-03-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.392 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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6SR3
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![BU of 6sr3 by Molmil](/molmil-images/mine/6sr3) | X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 62 fs time delay | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | Authors: | Kloos, M, Gorel, A, Nass, K. | Deposit date: | 2019-09-04 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses. Nat Commun, 11, 2020
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8AFU
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6TDP
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![BU of 6tdp by Molmil](/molmil-images/mine/6tdp) | Crystal structure of the disulfide engineered HLA-A0201 molecule in complex with one GL dipeptide in the A pocket. | Descriptor: | Beta-2-microglobulin, GLYCEROL, GLYCINE, ... | Authors: | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | Deposit date: | 2019-11-10 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection. Nat Commun, 11, 2020
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6TF2
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6T46
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![BU of 6t46 by Molmil](/molmil-images/mine/6t46) | Structure of the Rap conjugation gene regulator of the plasmid pLS20 in complex with the Phr* peptide | Descriptor: | CHLORIDE ION, Quorum-sensing secretion protein (processed), Response regulator aspartate phosphatase, ... | Authors: | Crespo, I, Bernardo, N, Meijer, W.J.J, Boer, D.R. | Deposit date: | 2019-10-12 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Inactivation of the dimeric RappLS20 anti-repressor of the conjugation operon is mediated by peptide-induced tetramerization. Nucleic Acids Res., 48, 2020
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6BO2
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![BU of 6bo2 by Molmil](/molmil-images/mine/6bo2) | Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL | Descriptor: | CHLORIDE ION, Lysozyme C, RUTHENIUM ION, ... | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2017-11-17 | Release date: | 2018-05-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Unexpected arene ligand exchange results in the oxidation of an organoruthenium anticancer agent: the first X-ray structure of a protein-Ru(carbene) adduct. Chem. Commun. (Camb.), 54, 2018
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6BVI
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![BU of 6bvi by Molmil](/molmil-images/mine/6bvi) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | 6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, FORMIC ACID, GLYCEROL, ... | Authors: | Phan, J, Abbott, J, Fesik, S.W. | Deposit date: | 2017-12-13 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.746 Å) | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling. J. Med. Chem., 61, 2018
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6BX5
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6CDJ
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![BU of 6cdj by Molmil](/molmil-images/mine/6cdj) | HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | Descriptor: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-02-08 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis. J. Med. Chem., 61, 2018
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6TI1
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![BU of 6ti1 by Molmil](/molmil-images/mine/6ti1) | SHMT from Streptococcus thermophilus Tyr55Ser variant in complex with PLP/L-Threonine/Lys230 gem diamine complex | Descriptor: | GLYCEROL, N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine, SODIUM ION, ... | Authors: | Petrillo, G, Hernandez, K, Bujons, J, Clapes, P, Uson, I. | Deposit date: | 2019-11-21 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into nucleophile substrate specificity in variants of N-Serine hydroxymethyltransferase from Streptococcus thermophilus To Be Published
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6CS8
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![BU of 6cs8 by Molmil](/molmil-images/mine/6cs8) | High resolution crystal structure of FtsY-NG domain of E. coli | Descriptor: | 1H-indole-6-carbonitrile, SODIUM ION, Signal recognition particle receptor FtsY | Authors: | Faoro, C, Ataide, S.F. | Deposit date: | 2018-03-19 | Release date: | 2018-08-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | Discovery of fragments that target key interactions in the signal recognition particle (SRP) as potential leads for a new class of antibiotics. PLoS ONE, 13, 2018
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5GVH
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![BU of 5gvh by Molmil](/molmil-images/mine/5gvh) | Structure of FabK from Thermotoga maritima | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [FMN], FLAVIN MONONUCLEOTIDE, SODIUM ION | Authors: | Kim, E.E, Shin, S.C, Ha, B.H, Moon, J.H. | Deposit date: | 2016-09-05 | Release date: | 2017-06-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.294 Å) | Cite: | Structural and biochemical characterization of FabK from Thermotoga maritima. Biochem. Biophys. Res. Commun., 482, 2017
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5FLR
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![BU of 5flr by Molmil](/molmil-images/mine/5flr) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 1.7.6 4-methylpyrimidine-2-sulfonamide, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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6CPR
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![BU of 6cpr by Molmil](/molmil-images/mine/6cpr) | Crystal structure of 4-1BBL/4-1BB complex in C2 space group | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Aruna, B, Zajonc, D.M. | Deposit date: | 2018-03-14 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structures of the human 4-1BB receptor bound to its ligand 4-1BBL reveal covalent receptor dimerization as a potential signaling amplifier. J. Biol. Chem., 293, 2018
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6T4P
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![BU of 6t4p by Molmil](/molmil-images/mine/6t4p) | Human Carbonic anhydrase II bound by napthalene-1-sulfonamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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5FH0
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![BU of 5fh0 by Molmil](/molmil-images/mine/5fh0) | The structure of rat cytosolic PEPCK variant E89A complex with GTP | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ... | Authors: | Johnson, T.A, Holyoak, T. | Deposit date: | 2015-12-21 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Utilization of Substrate Intrinsic Binding Energy for Conformational Change and Catalytic Function in Phosphoenolpyruvate Carboxykinase. Biochemistry, 55, 2016
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5FH4
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5FHT
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![BU of 5fht by Molmil](/molmil-images/mine/5fht) | HtrA2 protease mutant V226K | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, POTASSIUM ION, ... | Authors: | Golik, P, Dubin, G, Zurawa-Janicka, D, Lipinska, B, Jarzab, M, Wenta, T, Gieldon, A, Ciarkowski, A. | Deposit date: | 2015-12-22 | Release date: | 2016-09-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Distinct 3D Architecture and Dynamics of the Human HtrA2(Omi) Protease and Its Mutated Variants. Plos One, 11, 2016
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5FIE
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![BU of 5fie by Molmil](/molmil-images/mine/5fie) | Crystal structure of N-terminal domain of shaft pilin spaA from Lactobacillus rhamnosus GG | Descriptor: | Cell surface protein SpaA, SODIUM ION | Authors: | Chaurasia, P, Pratap, S, von Ossowski, I, Palva, A, Krishnan, V. | Deposit date: | 2015-12-23 | Release date: | 2016-07-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | New insights about pilus formation in gut-adapted Lactobacillus rhamnosus GG from the crystal structure of the SpaA backbone-pilin subunit Sci Rep, 6, 2016
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6TF1
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6TFF
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6BVJ
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![BU of 6bvj by Molmil](/molmil-images/mine/6bvj) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, FORMIC ACID, GLYCEROL, ... | Authors: | Phan, J, Abbott, J, Fesik, S.W. | Deposit date: | 2017-12-13 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.747 Å) | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling. J. Med. Chem., 61, 2018
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6BVM
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![BU of 6bvm by Molmil](/molmil-images/mine/6bvm) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | (2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one, FORMIC ACID, GLYCEROL, ... | Authors: | Phan, J, Abbott, J, Fesik, S.W. | Deposit date: | 2017-12-13 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.796 Å) | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling. J. Med. Chem., 61, 2018
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6BWL
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![BU of 6bwl by Molmil](/molmil-images/mine/6bwl) | X-ray structure of Pal from Bacillus thuringiensis | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Delvaux, N.A, Thoden, J.B, Holden, H.M. | Deposit date: | 2017-12-15 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular architectures of Pen and Pal: Key enzymes required for CMP-pseudaminic acid biosynthesis in Bacillus thuringiensis. Protein Sci., 27, 2018
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