5AYF
 
 | | Crystal structure of SET7/9 in complex with cyproheptadine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Niwa, H, Handa, N, Takemoto, Y, Ito, A, Tomabechi, Y, Umehara, T, Shirouzu, M, Yoshida, M, Yokoyama, S. | | Deposit date: | 2015-08-20 | | Release date: | 2016-04-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.005 Å) | | Cite: | Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription
J.Med.Chem., 59, 2016
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4DT0
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5B35
 | | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | | Descriptor: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, Bacteriorhodopsin, DECANE, ... | | Authors: | Mizohata, E, Nakane, T, Suzuki, M. | | Deposit date: | 2016-02-10 | | Release date: | 2016-11-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent
Proc.Natl.Acad.Sci.USA, 113, 2016
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5B34
 | | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles in Complex with Iodine-labeled Detergent HAD13a Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | | Descriptor: | 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid, Bacteriorhodopsin, DECANE, ... | | Authors: | Mizohata, E, Nakane, T. | | Deposit date: | 2016-02-10 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent
Proc.Natl.Acad.Sci.USA, 113, 2016
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4PF3
 | | Mineralocorticoid receptor ligand-binding domain with compuond 37a | | Descriptor: | 1,2-ETHANEDIOL, 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one, Mineralocorticoid receptor | | Authors: | Sogabe, S, Habuka, N. | | Deposit date: | 2014-04-28 | | Release date: | 2014-11-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of 6-[5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-benzoxazin-3-one derivatives as novel selective nonsteroidal mineralocorticoid receptor antagonists
Bioorg.Med.Chem., 22, 2014
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1KRM
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4F1S
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | | Descriptor: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-05-07 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold.
Bioorg.Med.Chem.Lett., 22, 2012
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4RVC
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7O3X
 | | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Protein sll0617 | | Authors: | Gupta, T.K, Klumpe, S, Gries, K, Strauss, M, Rudack, T, Schuller, J.M, Schroda, M, Engel, B.D. | | Deposit date: | 2021-04-03 | | Release date: | 2021-06-30 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity.
Cell, 184, 2021
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7O40
 | | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Protein sll0617 | | Authors: | Gupta, T.K, Klumpe, S, Gries, K, Strauss, M, Rudack, T, Schuller, J.M, Schroda, M, Engel, B.D. | | Deposit date: | 2021-04-03 | | Release date: | 2021-06-30 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity.
Cell, 184, 2021
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7O3Y
 | | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Protein sll0617 | | Authors: | Gupta, T.K, Klumpe, S, Gries, K, Strauss, M, Rudack, T, Schuller, J.M, Schroda, M, Engel, B.D. | | Deposit date: | 2021-04-03 | | Release date: | 2021-06-30 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity.
Cell, 184, 2021
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7O3Z
 | | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Protein sll0617 | | Authors: | Gupta, T.K, Klumpe, S, Gries, K, Strauss, M, Rudack, T, Schuller, J.M, Schroda, M, Engel, B.D. | | Deposit date: | 2021-04-03 | | Release date: | 2021-06-30 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity.
Cell, 184, 2021
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7O3W
 | | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Protein sll0617 | | Authors: | Gupta, T.K, Klumpe, S, Gries, K, Strauss, M, Rudack, T, Schuller, J.M, Schroda, M, Engel, B.D. | | Deposit date: | 2021-04-03 | | Release date: | 2021-06-30 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.9 Å) | | Cite: | Structural basis for VIPP1 oligomerization and maintenance of thylakoid membrane integrity.
Cell, 184, 2021
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5KBY
 | | Crystal structure of dipeptidyl peptidase IV in complex with SYR-472 | | Descriptor: | 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Skene, R.J, Jennings, A.J. | | Deposit date: | 2016-06-03 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism.
Plos One, 11, 2016
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4FLH
 | | Crystal structure of human PI3K-gamma in complex with AMG511 | | Descriptor: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
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3LG8
 | | Crystal structure of the C-terminal part of subunit E (E101-206) from Methanocaldococcus jannaschii of A1AO ATP synthase | | Descriptor: | A-type ATP synthase subunit E | | Authors: | Balakrishna, A.M, Manimekalai, M.S.S, Hunke, C, Gayen, S, Jeyakanthan, J, Gruber, G. | | Deposit date: | 2010-01-19 | | Release date: | 2010-07-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Crystal and solution structure of the C-terminal part of the Methanocaldococcus jannaschii A1AO ATP synthase subunit E revealed by X-ray diffraction and small-angle X-ray scattering
J.Bioenerg.Biomembr., 42, 2010
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4MQU
 | | Human GKRP complexed to AMG-3969 and S6P | | Descriptor: | 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L. | | Deposit date: | 2013-09-16 | | Release date: | 2014-05-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
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2IT1
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2IT2
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2IT3
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3VHU
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3VHV
 | | Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist | | Descriptor: | 1,2-ETHANEDIOL, 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one, 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one, ... | | Authors: | Sogabe, S, Habuka, N. | | Deposit date: | 2011-09-07 | | Release date: | 2011-12-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Identification of Benzoxazin-3-one Derivatives as Novel, Potent, and Selective Nonsteroidal Mineralocorticoid Receptor Antagonists
J.Med.Chem., 54, 2011
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5FD2
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8I5I
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8I5H
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