7Z3J
 
 | | Structure of crystallisable rat Phospholipase C gamma 1 in complex with inositol 1,4,5-trisphosphate | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1, CALCIUM ION, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ... | | Authors: | Pinotsis, N, Bunney, T.D, Katan, M. | | Deposit date: | 2022-03-02 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterization of the membrane interactions of phospholipase C gamma reveals key features of the active enzyme.
Sci Adv, 8, 2022
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8T0N
 | | Structure of Compound 4 bound to human ALDH1A1 | | Descriptor: | 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ... | | Authors: | Hurley, T.D. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
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8C6O
 | | Crystal Structure of H64F obelin mutant from Obelia longissima at 2.2 Angstrom resolution | | Descriptor: | C2-HYDROPEROXY-COELENTERAZINE, Obelin, SODIUM ION | | Authors: | Natashin, P.V, Burakova, L.P, Kovaleva, M.I, Schevtsov, M.B, Dmitrieva, D.A, Eremeeva, E.V, Markova, S.V, Mishin, A.V, Borshchevskiy, V.I, Vysotski, E.S. | | Deposit date: | 2023-01-12 | | Release date: | 2023-03-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Role of Tyr-His-Trp Triad and Water Molecule Near the N1-Atom of 2-Hydroperoxycoelenterazine in Bioluminescence of Hydromedusan Photoproteins: Structural and Mutagenesis Study.
Int J Mol Sci, 24, 2023
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8YQ9
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB6, NADPH and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2024-03-19 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
Rsc Med Chem, 15, 2024
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7MI6
 | | Yeast dynein motor domain in the presence of a pyrazolo-pyrimidinone-based compound, Model 1 | | Descriptor: | (8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile, ADENOSINE-5'-TRIPHOSPHATE, Fusion protein of Dynein and Endolysin, ... | | Authors: | Santarossa, C.C, Urnavicius, L, Coudray, N, Ekeirt, D.C, Bhabha, G, Kapoor, T.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Targeting allostery in the Dynein motor domain with small molecule inhibitors.
Cell Chem Biol, 28, 2021
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5L2G
 | | Solution Structure of a DNA Dodecamer with 5-methylcytosine at the 9th Position | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(5CM)P*GP*CP*G)-3') | | Authors: | Miears, H.L, Hoppins, J.J, Gruber, D.R, Kasymov, R.D, Johnson, E.C, Zharkov, D.O, Smirnov, S.L. | | Deposit date: | 2016-08-01 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Oxidative damage to epigenetically methylated sites affects DNA stability, dynamics and enzymatic demethylation.
Nucleic Acids Res., 46, 2018
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8SVR
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-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 (2.92 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8C0E
 | | The lipid linked oligosaccharide polymerase Wzy and its regulating co-polymerase Wzz form a complex in vivo and in vitro | | Descriptor: | ECA polysaccharide chain length modulation protein | | Authors: | Weckener, M, Woodward, L.S, Clarke, B.R, Liu, H, Ward, P.N, Le Bas, A, Bhella, D, Whitfield, C, Naismith, J.H. | | Deposit date: | 2022-12-16 | | Release date: | 2023-04-19 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | The lipid linked oligosaccharide polymerase Wzy and its regulating co-polymerase, Wzz, from enterobacterial common antigen biosynthesis form a complex.
Open Biology, 13, 2023
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5A7O
 | | Crystal structure of human JMJD2A in complex with compound 42 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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8SVS
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-328 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | | 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: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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1AH4
 | | PIG ALDOSE REDUCTASE, HOLO FORM | | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Moras, D, Podjarny, A. | | Deposit date: | 1997-04-12 | | Release date: | 1998-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
Structure, 5, 1997
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6RPH
 | | TR-SMX open state structure (10-15ms) of bacteriorhodopsin | | Descriptor: | Bacteriorhodopsin, RETINAL | | Authors: | Weinert, T, Skopintsev, P, James, D, Kekilli, D, Furrer, A, Bruenle, S, Mous, S, Nogly, P, Standfuss, J. | | Deposit date: | 2019-05-14 | | Release date: | 2019-07-17 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Proton uptake mechanism in bacteriorhodopsin captured by serial synchrotron crystallography.
Science, 365, 2019
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8SVT
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-331 | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | | 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: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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3NQS
 | | Crystal Structure of Inducible Nitric Oxide Synthase with N-Nitrosated-pterin | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, ... | | Authors: | Rosenfeld, R.J, Getzoff, E.D, Tainer, J.A. | | Deposit date: | 2010-06-29 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Nitric-oxide synthase forms N-NO-pterin and S-NO-cys: implications for activity, allostery, and regulation.
J.Biol.Chem., 285, 2010
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8SVQ
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-312 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-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 (2.75 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVX
 | | Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | | 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: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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4ZV8
 | | Structure of CYP2B6 (Y226H/K262R) with additional mutation Y244W in complex with alpha-Pinene | | Descriptor: | (+)-alpha-Pinene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Liu, J, Shah, M.B, Stout, C.D, Halpert, J.R. | | Deposit date: | 2015-05-18 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Coumarin Derivatives as Substrate Probes of Mammalian Cytochromes P450 2B4 and 2B6: Assessing the Importance of 7-Alkoxy Chain Length, Halogen Substitution, and Non-Active Site Mutations.
Biochemistry, 55, 2016
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6YA8
 | | Cdc7-Dbf4 bound to ADP-BeF3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase, ... | | Authors: | Dick, S.D, Cherepanov, P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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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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8C0C
 | | X-ray crystal structure of PPAR gamma ligand binding domain in complex with CZ46 | | Descriptor: | (2~{R})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-2~{H}-furan-5-one, Peroxisome proliferator-activated receptor gamma | | Authors: | Capelli, D, Montanari, R, Pochetti, G, Villa, S, Meneghetti, F. | | Deposit date: | 2022-12-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Biological Screening and Crystallographic Studies of Hydroxy gamma-Lactone Derivatives to Investigate PPAR gamma Phosphorylation Inhibition.
Biomolecules, 13, 2023
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8HZC
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6QSG
 | | Crystal structure of the hybrid bioinorganic complex of Pizza6S and Keggin (STA) | | Descriptor: | Keggin (STA), Pizza6S | | Authors: | Noguchi, H, Vandebroek, L, Kamata, K, Tame, J.R.H, Van Meervelt, L, Parac-Vogt, T.N, Voet, A.R.D. | | Deposit date: | 2019-02-20 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Hybrid assemblies of a symmetric designer protein and polyoxometalates with matching symmetry.
Chem.Commun.(Camb.), 56, 2020
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8HZB
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8SPA
 | | Structural insights into cellular control of the human CPEB3 prion, functionally regulated by a labile-amyloid-forming segment | | Descriptor: | Cytoplasmic polyadenylation element-binding protein 3 | | Authors: | Flores, M.D, Sawaya, M.R, Boyer, D.R, Zink, S, Fioriti, L, Rodriguez, J.A. | | Deposit date: | 2023-05-02 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure of a reversible amyloid fibril formed by the CPEB3 prion-like domain reveals a core sequence involved in translational regulation
To Be Published
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6YWP
 | | Structure of apo-CutA | | Descriptor: | CutA, MAGNESIUM ION | | Authors: | Malik, D, Kobylecki, K, Krawczyk, P, Poznanski, J, Jakielaszek, A, Napiorkowska, A, Dziembowski, A, Tomecki, R, Nowotny, M. | | Deposit date: | 2020-04-29 | | Release date: | 2020-08-05 | | Last modified: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure and mechanism of CutA, RNA nucleotidyl transferase with an unusual preference for cytosine.
Nucleic Acids Res., 48, 2020
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