5L8A
 
 | | Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases. | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, GLYCINE, ... | | Authors: | Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M. | | Deposit date: | 2016-06-07 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
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8CFX
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H06 | | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | | Deposit date: | 2023-02-03 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H06
To be published
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5SC8
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 17 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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8CFR
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G03 | | Descriptor: | 3-ethoxybenzene-1-carboximidamide, ADENINE, Adenosylhomocysteinase, ... | | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | | Deposit date: | 2023-02-03 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry G03
To be published
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8CFY
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H08 | | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | | Deposit date: | 2023-02-03 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H08
To be published
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4ZZZ
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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5SCA
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 36 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.918 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5X33
 | | Leukotriene B4 receptor BLT1 in complex with BIIL260 | | Descriptor: | 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide, LTB4 receptor,Lysozyme,LTB4 receptor | | Authors: | Hori, T, Hirata, K, Yamashita, K, Kawano, Y, Yamamoto, M, Yokoyama, S. | | Deposit date: | 2017-02-03 | | Release date: | 2018-01-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Na+-mimicking ligands stabilize the inactive state of leukotriene B4receptor BLT1.
Nat. Chem. Biol., 14, 2018
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5EAL
 | | Crystal structure of human WDR5 in complex with compound 9h | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide, CHLORIDE ION, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human WDR5 in complex with compound 9h
to be published
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5DRD
 | | Aurora A Kinase in Complex with ATP in Space Group P6122 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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6RWT
 | | Crystal structure of the Cbp3 homolog from Brucella abortus | | Descriptor: | ACETATE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Masuyer, G, Ndi, M, Ott, M, Stenmark, P. | | Deposit date: | 2019-06-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural basis for the interaction of the chaperone Cbp3 with newly synthesized cytochromebduring mitochondrial respiratory chain assembly.
J.Biol.Chem., 294, 2019
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5A00
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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7ZKY
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8COG
 | | Human arginylated beta-actin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, cytoplasmic 1, ... | | Authors: | Pinto, C.S, Bakker, S.E, Suchenko, A, Hussain, H, Hatano, T, Sampath, K, Chinthalapudi, K, Mishima, M, Balasubramanian, M. | | Deposit date: | 2023-02-28 | | Release date: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.499 Å) | | Cite: | Structure and physiological investigation of human arginylated beta-actin
To Be Published
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5AX0
 | | Crystal Structure of the Cell-Free Synthesized Membrane Protein, Acetabularia Rhodopsin I, at 1.52 angstrom | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DECANE, DODECANE, ... | | Authors: | Furuse, M, Hosaka, T, Kimura-Someya, T, Yokoyama, S, Shirouzu, M. | | Deposit date: | 2015-07-10 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.521 Å) | | Cite: | Structural basis for the slow photocycle and late proton release in Acetabularia rhodopsin I from the marine plant Acetabularia acetabulum
Acta Crystallogr.,Sect.D, 71, 2015
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5IFT
 | | STRUCTURE OF E298Q-BETA-GALACTOSIDASE FROM ASPERGILLUS NIGER IN COMPLEX WITH 3-b-Galactopyranosyl glucose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Rico-Diaz, A, Ramirez-Escudero, M, Vizoso Vazquez, A, Cerdan, M.E, Becerra, M, Sanz-Aparicio, J. | | Deposit date: | 2016-02-26 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural features of Aspergillus niger beta-galactosidase define its activity against glycoside linkages.
FEBS J., 284, 2017
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6OSK
 | | RF1 accommodated 70S complex at 60 ms | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Fu, Z, Indrisiunaite, G, Kaledhonkar, S, Shah, B, Sun, M, Chen, B, Grassucci, R.A, Ehrenberg, M, Frank, J. | | Deposit date: | 2019-05-01 | | Release date: | 2019-06-26 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | The structural basis for release-factor activation during translation termination revealed by time-resolved cryogenic electron microscopy.
Nat Commun, 10, 2019
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3IBZ
 | | Crystal structure of putative tellurium resistant like protein (TerD) from Streptomyces coelicolor A3(2) | | Descriptor: | CALCIUM ION, Putative tellurium resistant like protein TerD, SULFATE ION | | Authors: | Klimecka, M, Chruszcz, M, Cymborowski, M, Xu, X, Cui, H, Joachimiak, A, Edwards, A, Savchenko, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-07-17 | | Release date: | 2009-08-18 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structure of putative tellurium resistant like protein (TerD) from Streptomyces coelicolor A3(2)
To be Published
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8CQS
 | | Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_0217) | | Descriptor: | FLAVIN MONONUCLEOTIDE, Nitroreductase-like protein, PHOSPHATE ION | | Authors: | Blaha, J, Gratzl, S, Mortensen, S.A, Beckham, K.S.H, Chojnowski, G, Wilmanns, M, Zimmermann, M. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into the diversity of nitroreductase enzymes in Bacteroides thetaiotaomicron
To Be Published
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8CQT
 | | Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_1316) | | Descriptor: | CHLORIDE ION, FLAVIN MONONUCLEOTIDE, Putative NADH dehydrogenase/NAD(P)H nitroreductase | | Authors: | Blaha, J, Adam, L, Beckham, K.S.H, Chojnowski, G, Wilmanns, M, Zimmermann, M. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into the diversity of nitroreductase enzymes in Bacteroides thetaiotaomicron
To Be Published
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8CQV
 | | Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_3392) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Blaha, J, Adam, L, Beckham, K.S.H, Chojnowski, G, Wilmanns, M, Zimmermann, M. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into the diversity of nitroreductase enzymes in Bacteroides thetaiotaomicron
To Be Published
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8CQU
 | | Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_1680) | | Descriptor: | CITRIC ACID, Putative NADH dehydrogenase/NAD(P)H nitroreductase, TERTIARY-BUTYL ALCOHOL | | Authors: | Blaha, J, Adam, L, Beckham, K.S.H, Chojnowski, G, Wilmanns, M, Zimmermann, M. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the diversity of nitroreductase enzymes in Bacteroides thetaiotaomicron
To Be Published
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7PZC
 | | Cryo-EM structure of the NLRP3 decamer bound to the inhibitor CRID3 | | Descriptor: | 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Hochheiser, I.V, Pilsl, M, Hagelueken, G, Engel, C, Geyer, M. | | Deposit date: | 2021-10-12 | | Release date: | 2022-01-26 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structure of the NLRP3 decamer bound to the cytokine release inhibitor CRID3.
Nature, 604, 2022
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1EUI
 | | ESCHERICHIA COLI URACIL-DNA GLYCOSYLASE COMPLEX WITH URACIL-DNA GLYCOSYLASE INHIBITOR PROTEIN | | Descriptor: | URACIL-DNA GLYCOSYLASE, URACIL-DNA GLYCOSYLASE INHIBITOR PROTEIN | | Authors: | Ravishankar, R, Sagar, M.B, Roy, S, Purnapatre, K, Handa, P, Varshney, U, Vijayan, M. | | Deposit date: | 1998-06-18 | | Release date: | 1999-06-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | X-ray analysis of a complex of Escherichia coli uracil DNA glycosylase (EcUDG) with a proteinaceous inhibitor. The structure elucidation of a prokaryotic UDG.
Nucleic Acids Res., 26, 1998
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8CFZ
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H09 | | Descriptor: | 1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone, ADENINE, Adenosylhomocysteinase, ... | | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | | Deposit date: | 2023-02-03 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H09
To be published
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