6DHA
 
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6A2S
 | | Mycobacterium tuberculosis LexA C-domain S160A | | Descriptor: | DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, LexA repressor | | Authors: | Chandran, A.V, Srikalaivani, R, Paul, A, Vijayan, M. | | Deposit date: | 2018-06-12 | | Release date: | 2019-01-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Biochemical characterization of Mycobacterium tuberculosis LexA and structural studies of its C-terminal segment.
Acta Crystallogr D Struct Biol, 75, 2019
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6HI9
 | | PI3 Kinase Delta in complex with 3[6(oxan4yl)pyridin2yl]phenol | | Descriptor: | 3-[6-(oxan-4-yl)pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Convery, M.A, Summers, D, Peace, S. | | Deposit date: | 2018-08-29 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
To be published
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3L2B
 | | Crystal structure of the CBS and DRTGG domains of the regulatory region of Clostridium perfringens pyrophosphatase complexed with activator, diadenosine tetraphosphate | | Descriptor: | BIS(ADENOSINE)-5'-TETRAPHOSPHATE, Probable manganase-dependent inorganic pyrophosphatase | | Authors: | Tuominen, H, Salminen, A, Oksanen, E, Jamsen, J, Heikkila, O, Lehtio, L, Magretova, N.N, Goldman, A, Baykov, A.A, Lahti, R. | | Deposit date: | 2009-12-15 | | Release date: | 2010-04-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structures of the CBS and DRTGG Domains of the Regulatory Region of Clostridiumperfringens Pyrophosphatase Complexed with the Inhibitor, AMP, and Activator, Diadenosine Tetraphosphate.
J.Mol.Biol., 2010
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5EZX
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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4QG1
 | | Crystal structure of the tetrameric GTP/dATP-bound SAMHD1 (RN206) mutant catalytic core | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | | Deposit date: | 2014-05-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
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4XE3
 | | OleP, the cytochrome P450 epoxidase from Streptomyces antibioticus involved in Oleandomycin biosynthesis: functional analysis and crystallographic structure in complex with clotrimazole. | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Montemiglio, L.C, Parisi, G, Scaglione, A, Savino, C, Vallone, B. | | Deposit date: | 2014-12-22 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Functional analysis and crystallographic structure of clotrimazole bound OleP, a cytochrome P450 epoxidase from Streptomyces antibioticus involved in oleandomycin biosynthesis.
Biochim.Biophys.Acta, 1860, 2015
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6DIA
 | | DNA polymerase beta substrate complex with templating cytosine and incoming Fapy-dGTP analog | | Descriptor: | 1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol, CALCIUM ION, DNA (5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Freudenthal, B.D, Smith, M.R, Wilson, S.H, Beard, W.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.969 Å) | | Cite: | A guardian residue hinders insertion of a Fapy•dGTP analog by modulating the open-closed DNA polymerase transition.
Nucleic Acids Res., 47, 2019
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7QAA
 | | Crystal structure of RARalpha/RXRalpha ligand binding domain heterodimer in complex with BMS614 and oleic acid | | Descriptor: | 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID, Isoform Alpha-1-deltaBC of Retinoic acid receptor alpha, OLEIC ACID, ... | | Authors: | le Maire, A, Vivat, V, Guee, L, Blanc, P, Malosse, C, Chamot-Rooke, J, Germain, P, Bourguet, w. | | Deposit date: | 2021-11-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Design and in vitro characterization of RXR variants as tools to investigate the biological role of endogenous rexinoids.
J.Mol.Endocrinol., 69, 2022
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6DII
 | | Structure of Arabidopsis Fatty Acid Amide Hydrolase in Complex with methyl linolenyl fluorophosphonate | | Descriptor: | Fatty acid amide hydrolase, methyl-9Z,12Z,15Z-octadecatrienylphosphonofluoridate | | Authors: | Aziz, M, Wang, X, Tripathi, A, Bankaitis, V, Chapman, K.D. | | Deposit date: | 2018-05-23 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural analysis of a plant fatty acid amide hydrolase provides insights into the evolutionary diversity of bioactive acylethanolamides.
J.Biol.Chem., 294, 2019
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6U95
 | | Adeno-associated virus strain AAVhu.37 capsid icosahedral structure | | Descriptor: | Capsid protein VP1 | | Authors: | Kaelber, J.T, Yost, S.A, Firlar, E, Mercer, A.C. | | Deposit date: | 2019-09-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Structure of the AAVhu.37 capsid by cryoelectron microscopy.
Acta Crystallogr.,Sect.F, 76, 2020
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5F25
 | | Crystal structure of the BRD9 bromodomain in complex with compound 4. | | Descriptor: | 4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide, BRD9 | | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2015-12-01 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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5F2E
 | | Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C | | Descriptor: | 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one, GLYCEROL, GLYCINE, ... | | Authors: | Patricelli, M.P, Janes, M.R, Li, L.-S, Hansen, R, Peters, U, Kessler, L.V, Chen, Y, Kucharski, J.M, Feng, J, Ely, T, Chen, J.H, Firdaus, S.J, Babbar, A, Ren, P, Liu, Y. | | Deposit date: | 2015-12-01 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State.
Cancer Discov, 6, 2016
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6UA3
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3KDF
 | | X-ray Crystal Structure of the Human Replication Protein A Complex from Wheat Germ Cell Free Expression | | Descriptor: | 1,2-ETHANEDIOL, Replication protein A 14 kDa subunit, Replication protein A 32 kDa subunit | | Authors: | Burgie, E.S, Bingman, C.A, Phillips Jr, G.N, Fox, B.G, Makino, S.-I, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2009-10-22 | | Release date: | 2009-12-01 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.975 Å) | | Cite: | X-ray Crystal Structure of the Human Replication Protein A Complex from Wheat Germ Cell Free Expression
To be Published
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8FKB
 | | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum bound to Farnesol | | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, Cytochrome P450 124A1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-12-21 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum.
Arch.Biochem.Biophys., 737, 2023
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8FLO
 | | X-ray crystal structure of substrate free CYP124A1 from Mycobacterium Marinum | | Descriptor: | Cytochrome P450 124A1, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-12-22 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum.
Arch.Biochem.Biophys., 737, 2023
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5WFD
 | | Humanized mutant of the Chaetomium thermophilum Polycomb Repressive Complex 2 bound to the inhibitor GSK126 | | Descriptor: | 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide, Histone-lysine-N-methyltransferase EZH2, Polycomb protein SUZ12 chimera, ... | | Authors: | Bratkowski, M.A, Liu, X. | | Deposit date: | 2017-07-11 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.654 Å) | | Cite: | An Evolutionarily Conserved Structural Platform for PRC2 Inhibition by a Class of Ezh2 Inhibitors.
Sci Rep, 8, 2018
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5F4B
 | | Structure of B. abortus WrbA-related protein A (WrpA) | | Descriptor: | CHLORIDE ION, FLAVIN MONONUCLEOTIDE, NAD(P)H dehydrogenase (quinone) | | Authors: | Herrou, J, Czyz, D, Willett, J.W, Kim, H.S, Chhor, G, Endres, M, Babnigg, G, Kim, Y, Joachimiak, A, Crosson, S, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-12-03 | | Release date: | 2016-03-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | WrpA Is an Atypical Flavodoxin Family Protein under Regulatory Control of the Brucella abortus General Stress Response System.
J.Bacteriol., 198, 2016
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8FJO
 | | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with farnesyl acetate | | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate, AMMONIUM ION, Cytochrome P450 124A1, ... | | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-12-20 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum.
Arch.Biochem.Biophys., 737, 2023
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5I1R
 | | Quantitative characterization of configurational space sampled by HIV-1 nucleocapsid using solution NMR and X-ray scattering | | Descriptor: | Nucleocapsid protein p7, ZINC ION | | Authors: | Deshmukh, L, Schwieters, C.D, Grishaev, A, Clore, G.M. | | Deposit date: | 2016-02-05 | | Release date: | 2016-03-30 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR, SOLUTION SCATTERING | | Cite: | Quantitative Characterization of Configurational Space Sampled by HIV-1 Nucleocapsid Using Solution NMR, X-ray Scattering and Protein Engineering.
Chemphyschem, 17, 2016
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6DGY
 | | Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass1 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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5F4Q
 | | Crystal structure of the human egg surface protein Juno | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Aydin, H, Sultana, A, Lee, J.E. | | Deposit date: | 2015-12-03 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular architecture of the human sperm IZUMO1 and egg JUNO fertilization complex.
Nature, 534, 2016
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6QSA
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4XLS
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