5WHC
 
 | | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | | Descriptor: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2017-07-16 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.548 Å) | | Cite: | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
J. Med. Chem., 60, 2017
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6AFP
 | | Crystal structure of class A b-lactamase, PenL, variant Asn136Asp, from Burkholderia thailandensis, in complex with ceftazidime-like boronic acid | | Descriptor: | ACETATE ION, Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE | | Authors: | Cao, T.-P, Choi, J.M, Lee, S.H. | | Deposit date: | 2018-08-08 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Non-catalytic-Region Mutations Conferring Transition of Class A beta-Lactamases Into ESBLs.
Front Mol Biosci, 2020
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5I40
 | | BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.0402 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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5I8B
 | | CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5218 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5I7X
 | | BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.1752 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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5AJV
 | | Human PFKFB3 in complex with an indole inhibitor 1 | | Descriptor: | (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide, 2,6-di-O-phosphono-beta-D-fructofuranose, HUMAN PFKFB3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJY
 | | Human PFKFB3 in complex with an indole inhibitor 4 | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJX
 | | Human PFKFB3 in complex with an indole inhibitor 3 | | Descriptor: | (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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9PCY
 | | HIGH-RESOLUTION SOLUTION STRUCTURE OF REDUCED FRENCH BEAN PLASTOCYANIN AND COMPARISON WITH THE CRYSTAL STRUCTURE OF POPLAR PLASTOCYANIN | | Descriptor: | COPPER (II) ION, PLASTOCYANIN | | Authors: | Moore, J.M, Lepre, C.A, Gippert, G.P, Chazin, W.J, Case, D.A, Wright, P.E. | | Deposit date: | 1991-03-18 | | Release date: | 1993-10-31 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | High-resolution solution structure of reduced French bean plastocyanin and comparison with the crystal structure of poplar plastocyanin.
J.Mol.Biol., 221, 1991
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6E9R
 | | DHF46 filament | | Descriptor: | DHF46 filament | | Authors: | Lynch, E.M, Shen, H, Fallas, J.A, Kollman, J.M, Baker, D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (5.9 Å) | | Cite: | De novo design of self-assembling helical protein filaments.
Science, 362, 2018
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6E9Z
 | | DHF119 filament | | Descriptor: | DHF119 filament | | Authors: | Lynch, E.M, Shen, H, Fallas, J.A, Kollman, J.M, Baker, D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | De novo design of self-assembling helical protein filaments.
Science, 362, 2018
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6XJR
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6XJU
 | | Crystal Structure of KPT-8602 bound to CRM1 (E582K, 537-DLTVK-541 to GLCEQ) | | Descriptor: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide, Exportin-1, GTP-binding nuclear protein Ran, ... | | Authors: | Baumhardt, J.M, Chook, Y.M. | | Deposit date: | 2020-06-24 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.193 Å) | | Cite: | Recurrent XPO1 mutations alter pathogenesis of chronic lymphocytic leukemia.
J Hematol Oncol, 14, 2021
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6XJS
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5YAK
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2BOX
 | | EGF Domains 1,2,5 of human EMR2, a 7-TM immune system molecule, in complex with strontium. | | Descriptor: | CACODYLATE ION, CHLORIDE ION, EGF-LIKE MODULE CONTAINING MUCIN-LIKE HORMONE RECEPTOR-LIKE 2 PRECURSOR, ... | | Authors: | Abbott, R.J.M, Spendlove, I, Roversi, P, Teriete, P, Knott, V, Handford, P.A, McDonnell, J.M, Lea, S.M. | | Deposit date: | 2005-04-14 | | Release date: | 2006-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and Functional Characterization of a Novel T Cell Receptor Co-Regulatory Protein Complex, Cd97-Cd55.
J.Biol.Chem., 282, 2007
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2BO2
 | | EGF Domains 1,2,5 of human EMR2, a 7-TM immune system molecule, in complex with calcium. | | Descriptor: | CACODYLATE ION, CALCIUM ION, EGF-LIKE MODULE CONTAINING MUCIN-LIKE HORMONE RECEPTOR-LIKE 2 PRECURSOR | | Authors: | Abbott, R.J.M, Spendlove, I, Roversi, P, Teriete, P, Knott, V, Handford, P.A, McDonnell, J.M, Lea, S.M. | | Deposit date: | 2005-04-07 | | Release date: | 2006-08-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Functional Characterization of a Novel T Cell Receptor Co-Regulatory Protein Complex, Cd97-Cd55.
J.Biol.Chem., 282, 2007
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2BOU
 | | EGF Domains 1,2,5 of human EMR2, a 7-TM immune system molecule, in complex with barium. | | Descriptor: | BARIUM ION, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Abbott, R.J.M, Spendlove, I, Roversi, P, Teriete, P, Knott, V, Handford, P.A, McDonnell, J.M, Lea, S.M. | | Deposit date: | 2005-04-14 | | Release date: | 2006-10-18 | | Last modified: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Functional Characterization of a Novel T Cell Receptor Co-Regulatory Protein Complex, Cd97-Cd55.
J.Biol.Chem., 282, 2007
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5W0I
 | | CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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7XT0
 | | Crystal structure of RNA helicase from Saint Louis encephalitis virus and discovery of its inhibitors | | Descriptor: | 1,2-ETHANEDIOL, RNA helicase | | Authors: | Wang, D.P, Jiang, F.Y, Zeng, X.Y, Zhao, R, Chen, C, Zhu, Y, Cao, J.M. | | Deposit date: | 2022-05-15 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal structure of RNA helicase from Saint Louis encephalitis virus and discovery of its inhibitors
To Be Published
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2RJZ
 | | Crystal structure of the type 4 fimbrial biogenesis protein PilO from Pseudomonas aeruginosa | | Descriptor: | PilO protein, SULFATE ION | | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Chang, S, Ozyurt, S, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-10-16 | | Release date: | 2007-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Periplasmic domains of Pseudomonas aeruginosa PilN and PilO form a stable heterodimeric complex.
J.Mol.Biol., 394, 2009
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1GWB
 | | STRUCTURE OF GLYCOPROTEIN 1B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, PLATELET GLYCOPROTEIN IB ALPHA CHAIN, ... | | Authors: | Emsley, J, Uff, S, Clemetson, K.J.M, Clemetson, J.M, Harrison, T. | | Deposit date: | 2002-03-14 | | Release date: | 2003-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Platelet Glycoprotein Ib-Alpha N-Terminal Domain Reveals an Unmasking Mechanism of Receptor Activation
J.Biol.Chem., 277, 2002
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8V9B
 | | Lipoprotein(a) Kringle IV domain 7 - Lp(a) KIV7 in complex with LY3441732 | | Descriptor: | (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}, Apolipoprotein(a), MAGNESIUM ION, ... | | Authors: | Hendle, J, Weichert, K, Sauder, J.M. | | Deposit date: | 2023-12-07 | | Release date: | 2024-05-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Discovery of potent small-molecule inhibitors of lipoprotein(a) formation.
Nature, 629, 2024
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8U7V
 | | Human retinal variant phosphomimetic IMPDH1(546)-S477D filament bound by GTP, ATP, IMP, and NAD+, interface-centered | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, INOSINIC ACID, ... | | Authors: | Calise, S.J, Kollman, J.M. | | Deposit date: | 2023-09-15 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Light-sensitive phosphorylation regulates retinal IMPDH1 activity and filament assembly.
J.Cell Biol., 223, 2024
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8TXR
 | | E. coli ExoVII(H238A) | | Descriptor: | Exodeoxyribonuclease 7 large subunit, Exodeoxyribonuclease 7 small subunit | | Authors: | Liu, C, Berger, J.M. | | Deposit date: | 2023-08-24 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Escherichia coli exonuclease VII.
Proc.Natl.Acad.Sci.USA, 121, 2024
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