8SVO
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![BU of 8svo by Molmil](/molmil-images/mine/8svo) | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | Deposit date: | 2023-05-17 | Release date: | 2024-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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5MMP
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![BU of 5mmp by Molmil](/molmil-images/mine/5mmp) | E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea | Descriptor: | 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5K3H
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![BU of 5k3h by Molmil](/molmil-images/mine/5k3h) | Crystals structure of Acyl-CoA oxidase-1 in Caenorhabditis elegans, Apo form-II | Descriptor: | Acyl-coenzyme A oxidase | Authors: | Zhang, X, Li, K, Jones, R.A, Bruner, S.D, Butcher, R.A. | Deposit date: | 2016-05-19 | Release date: | 2016-08-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural characterization of acyl-CoA oxidases reveals a direct link between pheromone biosynthesis and metabolic state in Caenorhabditis elegans. Proc.Natl.Acad.Sci.USA, 113, 2016
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8CQG
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![BU of 8cqg by Molmil](/molmil-images/mine/8cqg) | Crystal Structure of a Chimeric Alpha-Amylase from Pseudoalteromonas Haloplanktis | Descriptor: | 1,2-ETHANEDIOL, Alpha-amylase, CALCIUM ION, ... | Authors: | Skagseth, S, Lund, B.A, Griese, J.J, van der Ent, F, Aqvist, J. | Deposit date: | 2023-03-06 | Release date: | 2023-06-21 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Computational design of the temperature optimum of an enzyme reaction. Sci Adv, 9, 2023
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6FL8
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![BU of 6fl8 by Molmil](/molmil-images/mine/6fl8) | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with purpurogallin and ADP | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | Deposit date: | 2018-01-25 | Release date: | 2018-09-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem., 61, 2018
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5MB1
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![BU of 5mb1 by Molmil](/molmil-images/mine/5mb1) | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PA14 IN COMPLEX WITH 2,4,6-Trimethylphenylsulfonamide-N-methyl-L-fucopyranoside | Descriptor: | CALCIUM ION, CITRATE ANION, Fucose-binding lectin PA-IIL, ... | Authors: | Sommer, R, Imberty, A, Titz, A, Varrot, A. | Deposit date: | 2016-11-07 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Glycomimetic, Orally Bioavailable LecB Inhibitors Block Biofilm Formation of Pseudomonas aeruginosa. J. Am. Chem. Soc., 140, 2018
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6EXN
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![BU of 6exn by Molmil](/molmil-images/mine/6exn) | Post-catalytic P complex spliceosome with 3' splice site docked | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, Intron lariat: UBC4 RNA, ... | Authors: | Wilkinson, M.E, Fica, S.M, Galej, W.P, Norman, C.M, Newman, A.J, Nagai, K. | Deposit date: | 2017-11-08 | Release date: | 2018-01-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Postcatalytic spliceosome structure reveals mechanism of 3'-splice site selection. Science, 358, 2017
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6ESM
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![BU of 6esm by Molmil](/molmil-images/mine/6esm) | Crystal structure of MMP9 in complex with inhibitor BE4. | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid, CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ... | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | Deposit date: | 2017-10-23 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.104 Å) | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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5MBW
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![BU of 5mbw by Molmil](/molmil-images/mine/5mbw) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3 | Descriptor: | BACE1 INHIBITOR PEPTIDE Pep#3, Beta-secretase 1, CHLORIDE ION | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | Deposit date: | 2016-11-09 | Release date: | 2017-09-27 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport. EBioMedicine, 24, 2017
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8SWH
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![BU of 8swh by Molmil](/molmil-images/mine/8swh) | |
6F4L
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![BU of 6f4l by Molmil](/molmil-images/mine/6f4l) | |
6XZ1
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![BU of 6xz1 by Molmil](/molmil-images/mine/6xz1) | Conjugate of the HECT domain of HUWE1 with ubiquitin | Descriptor: | HECT, UBA and WWE domain containing 1, isoform CRA_a, ... | Authors: | Liu, B, Seenivasan, A, Nair, R, Chen, D, Lowe, E.D, Lorenz, S. | Deposit date: | 2020-01-31 | Release date: | 2021-08-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Reconstitution and Structural Analysis of a HECT Ligase-Ubiquitin Complex via an Activity-Based Probe. Acs Chem.Biol., 16, 2021
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6EU6
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![BU of 6eu6 by Molmil](/molmil-images/mine/6eu6) | Sensor Amt Protein | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMMONIUM ION, Ammonium transporter, ... | Authors: | Pflueger, T, Hernandez, C, Andrade, S.L.A. | Deposit date: | 2017-10-28 | Release date: | 2018-01-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Signaling ammonium across membranes through an ammonium sensor histidine kinase. Nat Commun, 9, 2018
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4XMX
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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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6RSF
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![BU of 6rsf by Molmil](/molmil-images/mine/6rsf) | NMR structure of pleurocidin KR in SDS micelles | Descriptor: | Pleurocidin | Authors: | Manzo, G, Mason, A.J. | Deposit date: | 2019-05-21 | Release date: | 2020-12-09 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | A pleurocidin analogue with greater conformational flexibility, enhanced antimicrobial potency and in vivo therapeutic efficacy. Commun Biol, 3, 2020
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6S17
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![BU of 6s17 by Molmil](/molmil-images/mine/6s17) | Crystal Structure of DYRK1A with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2019-06-18 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Kinase Scaffold Repurposing in the Public Domain To be published
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8HPJ
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![BU of 8hpj by Molmil](/molmil-images/mine/8hpj) | |
6EVK
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![BU of 6evk by Molmil](/molmil-images/mine/6evk) | |
6S18
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![BU of 6s18 by Molmil](/molmil-images/mine/6s18) | Ligand binding domain of the P. putida receptor PcaY_PP in complex with glycerol | Descriptor: | Aromatic acid chemoreceptor, CHLORIDE ION, GLYCEROL | Authors: | Gavira, J.A, Mantilla, M.A, Fernandez, M, Krell, T. | Deposit date: | 2019-06-18 | Release date: | 2020-10-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The structural basis for signal promiscuity in a bacterial chemoreceptor. Febs J., 288, 2021
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4XPZ
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5MV6
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![BU of 5mv6 by Molmil](/molmil-images/mine/5mv6) | Structure of deformed wing virus, a honeybee pathogen | Descriptor: | URIDINE-5'-MONOPHOSPHATE, VP1, VP2, ... | Authors: | Skubnik, K, Novacek, J, Fuzik, T, Pridal, A, Paxton, R, Plevka, P. | Deposit date: | 2017-01-15 | Release date: | 2017-04-05 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of deformed wing virus, a major honey bee pathogen. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5JT1
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![BU of 5jt1 by Molmil](/molmil-images/mine/5jt1) | The 3D structure of Ni-reconstituted U489C variant of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough in the oxidized state at 1.35 Angstrom resolution | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE (II) ION, HYDROSULFURIC ACID, ... | Authors: | Marques, M.C, Pereira, I.A.C, Matias, P.M. | Deposit date: | 2016-05-09 | Release date: | 2017-03-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The direct role of selenocysteine in [NiFeSe] hydrogenase maturation and catalysis. Nat. Chem. Biol., 13, 2017
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4XRR
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![BU of 4xrr by Molmil](/molmil-images/mine/4xrr) | Crystal structure of cals8 from micromonospora echinospora (P294S mutant) | Descriptor: | CalS8, GLYCEROL | Authors: | Michalska, K, Bigelow, L, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R.M, Singh, S, Kharel, M.K, Thorson, J.S, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2015-01-21 | Release date: | 2015-02-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Characterization of CalS8, a TDP-alpha-D-Glucose Dehydrogenase Involved in Calicheamicin Aminodideoxypentose Biosynthesis. J. Biol. Chem., 290, 2015
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8EN0
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![BU of 8en0 by Molmil](/molmil-images/mine/8en0) | Structure of GII.17 norovirus in complex with Nanobody 7 | Descriptor: | Capsid protein VP1, Nanobody 7 | Authors: | Kher, G, Sabin, C, Koromyslova, A, Pancera, M, Hansman, G. | Deposit date: | 2022-09-28 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Direct Blockade of the Norovirus Histo-Blood Group Antigen Binding Pocket by Nanobodies. J.Virol., 97, 2023
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