4Y2T
 
 | |
4XRZ
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
2M02
 | | 3D structure of cap-gly domain of mammalian dynactin determined by magic angle spinning NMR spectroscopy | | Descriptor: | Dynactin subunit 1 | | Authors: | Yan, S, Hou, G, Schwieters, C.D, Ahmed, S, Williams, J.C, Polenova, T. | | Deposit date: | 2012-10-15 | | Release date: | 2013-05-08 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Three-Dimensional Structure of CAP-Gly Domain of Mammalian Dynactin Determined by Magic Angle Spinning NMR Spectroscopy: Conformational Plasticity and Interactions with End-Binding Protein EB1.
J.Mol.Biol., 425, 2013
|
|
5BXI
 | | 1.7 Angstrom Resolution Crystal Structure of Putative Nucleoside Diphosphate Kinase from Toxoplasma gondii with Tyrosine of Tag Bound to Active Site | | Descriptor: | BICARBONATE ION, DI(HYDROXYETHYL)ETHER, Nucleoside diphosphate kinase | | Authors: | Minasov, G, Ruan, J, Ngo, H, Shuvalova, L, Dubrovska, I, Flores, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-06-09 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
|
|
5C4U
 | |
4XV1
 | | B-Raf Kinase V600E oncogenic mutant in complex with PLX7904 | | Descriptor: | N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf | | Authors: | Zhang, Y, Zhang, C. | | Deposit date: | 2015-01-26 | | Release date: | 2015-10-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation.
Nature, 526, 2015
|
|
2MAD
 | |
4XXS
 | | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Parris, K.D, Pandit, J. | | Deposit date: | 2015-01-30 | | Release date: | 2015-04-01 | | Last modified: | 2015-04-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
4XZU
 | |
2MXO
 | |
4Y2V
 | |
4Y2S
 | |
2MUS
 | | HADDOCK calculated model of LIN5001 bound to the HET-s amyloid | | Descriptor: | 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid, Heterokaryon incompatibility protein s | | Authors: | Hermann, U.S, Schuetz, A.K, Shirani, H, Saban, D, Nuvolone, M, Huang, D.H, Li, B, Ballmer, B, Aslund, A.K.O, Mason, J.J, Rushing, E, Budka, H, Hammarstrom, P, Bockmann, A, Caflisch, A, Meier, B.H, Nilsson, P.K.R, Hornemann, S, Aguzzi, A. | | Deposit date: | 2014-09-16 | | Release date: | 2017-02-01 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure-based drug design identifies polythiophenes as antiprion compounds.
Sci Transl Med, 7, 2015
|
|
5BY9
 | |
4Y87
 | | Crystal structure of phosphodiesterase 9 in complex with (R)-C33 (6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one) | | Descriptor: | 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Huang, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-09-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor.
Mol.Pharmacol., 88, 2015
|
|
2N6B
 | |
4YK5
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
|
|
4Y73
 | | Crystal structure of IRAK4 kinase domain with inhibitor | | Descriptor: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Lesburg, C.A. | | Deposit date: | 2015-02-13 | | Release date: | 2015-05-20 | | Last modified: | 2015-07-15 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.
Acs Med.Chem.Lett., 6, 2015
|
|
2MP9
 | | Solution structure of an potent antifungal peptide Cm-p5 derived from C. muricatus | | Descriptor: | Antifungal peptide | | Authors: | Sun, Z.J, Heffron, G, Mcbeth, C, Wagner, G, Otero-Gonzales, A.J, Starnbach, M.N. | | Deposit date: | 2014-05-14 | | Release date: | 2015-08-12 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Cm-p5: an antifungal hydrophilic peptide derived from the coastal mollusk Cenchritis muricatus (Gastropoda: Littorinidae).
Faseb J., 29, 2015
|
|
2N1R
 | | NMR Structure of the Myristylated Feline Immunodeficiency Virus Matrix Protein | | Descriptor: | Matrix protein p15 | | Authors: | Brown, L.A, Cox, C, Button, R.J, Baptiste, J, Bahlow, K, Spurrier, V, Luttge, B.G, Kuo, L, Freed, E.O, Summers, M.F, Kyser, J, Summers, H.R. | | Deposit date: | 2015-04-15 | | Release date: | 2015-05-27 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR structure of the myristylated feline immunodeficiency virus matrix protein.
Viruses, 7, 2015
|
|
4YHB
 | | Crystal structure of a siderophore utilization protein from T. fusca | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Iron-chelator utilization protein, ... | | Authors: | Li, K, Bruner, S.D. | | Deposit date: | 2015-02-27 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8892 Å) | | Cite: | Structure and Mechanism of the Siderophore-Interacting Protein from the Fuscachelin Gene Cluster of Thermobifida fusca.
Biochemistry, 54, 2015
|
|
4YRK
 | |
4YTY
 | | Structure of rat xanthine oxidoreductase, C535A/C992R/C1324S, NADH bound form | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, BICARBONATE ION, CALCIUM ION, ... | | Authors: | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F. | | Deposit date: | 2015-03-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase.
Febs J., 282, 2015
|
|
4YMK
 | | Crystal Structure of Stearoyl-Coenzyme A Desaturase 1 | | Descriptor: | Acyl-CoA desaturase 1, STEAROYL-COENZYME A, ZINC ION, ... | | Authors: | Bai, Y, McCoy, J.G, Rajashankar, K.R, Zhou, M. | | Deposit date: | 2015-03-06 | | Release date: | 2015-06-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | X-ray structure of a mammalian stearoyl-CoA desaturase.
Nature, 524, 2015
|
|
5CEO
 | | DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile | | Descriptor: | 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
|
|
