2INY
 
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6G87
 | | Flavonoid-responsive Regulator FrrA | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, TetR/AcrR family transcriptional regulator | | Authors: | Werner, N, Hoppen, J, Palm, G, Werten, S, Goettfert, M, Hinrichs, W. | | Deposit date: | 2018-04-07 | | Release date: | 2019-04-24 | | Last modified: | 2021-08-18 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | The induction mechanism of the flavonoid-responsive regulator FrrA.
Febs J., 2021
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6ELP
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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6EI5
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6ELO
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6ELN
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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5DIQ
 | | Crystal structure of human FPPS in complex with salicylic acid derivative 3a | | Descriptor: | 2-(naphthalen-1-ylmethoxy)benzoic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ... | | Authors: | Rondeau, J.M, Bourgier, E, Lehmann, S. | | Deposit date: | 2015-09-01 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
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5DJV
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5DJR
 | | Crystal structure of human FPPS in complex with biaryl compound 6 | | Descriptor: | 1H,1'H-4,4'-biindole-2-carboxylic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ... | | Authors: | Rondeau, J.M, Bourgier, E, Lehmann, S. | | Deposit date: | 2015-09-02 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
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3PE1
 | | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-4945 | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | | Deposit date: | 2010-10-25 | | Release date: | 2011-09-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
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3PE2
 | | Crystal structure of human protein kinase CK2 in complex with the inhibitor CX-5011 | | Descriptor: | 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | | Deposit date: | 2010-10-25 | | Release date: | 2011-09-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
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5V37
 | | Crystal structure of SMYD3 with SAM and EPZ028862 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2017-03-06 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation.
Plos One, 13, 2018
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7P4G
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1NE5
 | | Solution Structure of HERG Specific Scorpion Toxin CnErg1 | | Descriptor: | ergtoxin | | Authors: | Torres, A.M, Paramjit, B, Alewood, P, Kuchel, P.W, Vandenberg, J.I. | | Deposit date: | 2002-12-10 | | Release date: | 2003-04-01 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | Solution structure of CnErg1 (Ergtoxin), a HERG specific scorpion toxin
FEBS Lett., 539, 2003
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5V3H
 | | Crystal structure of SMYD2 with SAM and EPZ033294 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2017-03-07 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation.
Plos One, 13, 2018
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8J07
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1ZTO
 | | INACTIVATION GATE OF POTASSIUM CHANNEL RCK4, NMR, 8 STRUCTURES | | Descriptor: | POTASSIUM CHANNEL PROTEIN RCK4 | | Authors: | Antz, C, Geyer, M, Fakler, B, Schott, M, Frank, R, Guy, H.R, Ruppersberg, J.P, Kalbitzer, H.R. | | Deposit date: | 1996-11-15 | | Release date: | 1997-06-05 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | NMR structure of inactivation gates from mammalian voltage-dependent potassium channels.
Nature, 385, 1997
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3R0T
 | | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279 | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | | Deposit date: | 2011-03-09 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Biochemistry, 50, 2011
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5Y0A
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2GV1
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8TJF
 | | monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the CH1-CL interface | | Descriptor: | Fab Lambda light chain, IgG1 Fab heavy chain | | Authors: | Oganesyan, V.Y, van Dyk, N, Mazor, Y, Chiang, C. | | Deposit date: | 2023-07-21 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C lambda interface.
Mabs, 15, 2023
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8TI4
 | | monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the CH1-CL interface | | Descriptor: | GLYCEROL, IgG1 Fab heavy chain, mutated to promote correct pairing, ... | | Authors: | Oganesyan, V.Y, van Dyk, N, Mazor, Y. | | Deposit date: | 2023-07-19 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C lambda interface.
Mabs, 15, 2023
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4TN4
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | Descriptor: | (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | Deposit date: | 2014-06-03 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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4RS1
 | | Crystal structure of receptor-cytokine complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Granulocyte-macrophage colony-stimulating factor, ... | | Authors: | Broughton, S.E, Parker, M.W, Dhagat, U. | | Deposit date: | 2014-11-06 | | Release date: | 2015-11-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Conformational Changes in the GM-CSF Receptor Suggest a Molecular Mechanism for Affinity Conversion and Receptor Signaling.
Structure, 24, 2016
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