6FEG
 
 | | Solution Structure of CaM/Kv7.2-hAB Complex | | Descriptor: | CALCIUM ION, Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Bernardo-Seisdedos, G, Villarroel, A, Millet, O. | | Deposit date: | 2018-01-02 | | Release date: | 2018-02-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural basis and energy landscape for the Ca2+gating and calmodulation of the Kv7.2 K+channel.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6FEH
 | | Solution Structure of CaM/Kv7.2-hAB Complex | | Descriptor: | CALCIUM ION, Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2 | | Authors: | Bernardo-Seisdedos, G, Villarroel, A, Millet, O. | | Deposit date: | 2018-01-02 | | Release date: | 2018-02-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural basis and energy landscape for the Ca2+gating and calmodulation of the Kv7.2 K+channel.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6AYW
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of human CamKII with bound inhibitor
To Be Published
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6FQB
 | | MurT/GatD peptidoglycan amidotransferase complex from Streptococcus pneumoniae R6 | | Descriptor: | Cobyric acid synthase, GLUTAMINE, Mur ligase family protein | | Authors: | Morlot, C, Contreras-Martel, C, Leisico, F, Straume, D, Peters, K, Hegnar, O.A, Simon, N, Villard, A.M, Breukink, E, Gravier-Pelletier, C, Le Corre, L, Vollmer, W, Pietrancosta, N, Havarstein, L.S, Zapun, A. | | Deposit date: | 2018-02-13 | | Release date: | 2018-08-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the essential peptidoglycan amidotransferase MurT/GatD complex from Streptococcus pneumoniae.
Nat Commun, 9, 2018
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7PEG
 | | Structure of the sporulation/germination protein YhcN from Bacillus subtilis | | Descriptor: | Probable spore germination lipoprotein YhcN | | Authors: | Liu, B, Chan, H, Bauda, E, Contreras-Martel, C, Bellard, L, Villard, A.M, Mas, C, Neumann, E, Fenel, D, Favier, A, Serrano, M, Henriques, A.O.H, Rodrigues, C.D.A, Morlot, C. | | Deposit date: | 2021-08-10 | | Release date: | 2022-08-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural insights into ring-building motif domains involved in bacterial sporulation.
J.Struct.Biol., 214, 2022
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5VLO
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibitors of CamKII
To Be Published
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5T8I
 | | PI3Kdelta in complex with the inhibitor GS-9901 | | Descriptor: | 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2016-09-07 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
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5I6U
 | | The crystal structure of PI3Kdelta with compound 32 | | Descriptor: | 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2016-02-16 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.842 Å) | | Cite: | The crystal structure of PI3Kdelta with compound 32
To Be Published
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5T7F
 | | PI3Kdelta in complex with the inhibitor GS-643624 | | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2016-09-04 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
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3M8Q
 | | HIV-1 RT with AMINOPYRIMIDINE NNRTI | | Descriptor: | 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2010-03-18 | | Release date: | 2010-05-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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6DGT
 | | Selective PI3K beta inhibitor bound to PI3K delta | | Descriptor: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J, Villasenor, A, McGrath, M. | | Deposit date: | 2018-05-18 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
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3NBP
 | | HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2 | | Descriptor: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2010-06-03 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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3M8P
 | | HIV-1 RT with NNRTI TMC-125 | | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2010-03-18 | | Release date: | 2010-05-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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4I0R
 | | Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide | | Descriptor: | N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Villasenor, A.G. | | Deposit date: | 2012-11-19 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
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8ORH
 | | Knockout of GMC-oxidoreductase genes reveals that functional redundancy preserves mimivirus essential functions | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase | | Authors: | Alempic, J.M, Bisio, H, Villalta, A, Santini, S, Lartigue, A, Schmitt, A, Bugnot, C, Notaro, A, Belmudes, L, Adrait, A, Poirot, O, Ptchelkine, D, De Castro, C, Coute, Y, Abergel, C. | | Deposit date: | 2023-04-14 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Functional redundancy revealed by the deletion of the mimivirus GMC-oxidoreductase genes.
Microlife, 5, 2024
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8ORS
 | | Knockout of GMC-oxidoreductase genes reveals that functional redundancy preserves mimivirus essential functions | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase | | Authors: | Alempic, J.M, Bisio, H, Villalta, A, Santini, S, Lartigue, A, Schmitt, A, Bugnot, C, Notaro, A, Belmudes, L, Adrait, A, Poirot, O, Ptchelkine, D, De Castro, C, Coute, Y, Abergel, C. | | Deposit date: | 2023-04-17 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Functional redundancy revealed by the deletion of the mimivirus GMC-oxidoreductase genes.
Microlife, 5, 2024
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3FQH
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3FQS
 | | Crystal structure of spleen tyrosine kinase complexed with R406 | | Descriptor: | 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Villasenor, A.G. | | Deposit date: | 2009-01-07 | | Release date: | 2009-03-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Chem.Biol.Drug Des., 73, 2009
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3FSK
 | | P38 kinase crystal structure in complex with RO6257 | | Descriptor: | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Bertrand, J, Takahara, P, Villasenor, A. | | Deposit date: | 2009-01-09 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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1OZ1
 | | P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR | | Descriptor: | 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL, Mitogen-activated protein kinase 14 | | Authors: | Lovejoy, B, Villasenor, A, Browner, M, Dunten, P. | | Deposit date: | 2003-04-07 | | Release date: | 2003-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase.
J.Med.Chem., 46, 2003
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4XE0
 | | Idelalisib bound to the p110 subunit of PI3K delta | | Descriptor: | 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2014-12-20 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.434 Å) | | Cite: | Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
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4FYN
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2GFS
 | | P38 Kinase Crystal Structure in complex with RO3201195 | | Descriptor: | Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | | Authors: | Harris, S.F, Bertrand, J, Villasenor, A. | | Deposit date: | 2006-03-23 | | Release date: | 2006-04-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase
J.Med.Chem., 49, 2006
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3MJ1
 | | X-ray crystal structure of ITK complexed with inhibitor RO5191614 | | Descriptor: | 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase ITK/TSK | | Authors: | Kuglstatter, A, Villasenor, A.G. | | Deposit date: | 2010-04-12 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
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3MIY
 | | X-ray crystal structure of ITK complexed with sunitinib | | Descriptor: | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Kuglstatter, A, Villasenor, A.G. | | Deposit date: | 2010-04-12 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
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