5YSW
 
 | | Crystal Structure Analysis of Rif16 in complex with R-L | | Descriptor: | (2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, F.W, Qi, F.F, Xiao, Y.L, Zhao, G.P, Li, S.Y. | | Deposit date: | 2017-11-15 | | Release date: | 2018-07-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Deciphering the late steps of rifamycin biosynthesis.
Nat Commun, 9, 2018
|
|
6XU5
 | | Human myelin protein P2 mutant N2D | | Descriptor: | CITRIC ACID, Myelin P2 protein, PALMITIC ACID | | Authors: | Ruskamo, S, Lehtimaki, M, Kursula, P. | | Deposit date: | 2020-01-17 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice.
J.Biol.Chem., 295, 2020
|
|
5XYX
 | | The structure of p38 alpha in complex with a triazol inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine | | Authors: | Wang, Y.L, Sun, Y.Z, Cao, R, Liu, D, Li, L, Qi, X.B, Huang, N. | | Deposit date: | 2017-07-11 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
|
|
5Y0F
 | |
6PY1
 | | Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to GalNAc | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, ACETATE ION, C-type lectin domain family 10 member A, ... | | Authors: | Birrane, G, Murphy, P.V, Gabba, A, Luz, J.G. | | Deposit date: | 2019-07-28 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to GalNAc and the Tumor-Associated Tn Antigen.
Biochemistry, 60, 2021
|
|
6PXO
 | |
6YOD
 | | Structure of Lysozyme from SiN IMISX setup collected by rotation serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, 2-(2-METHOXYETHOXY)ETHANOL, ACETIC ACID, ... | | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | | Deposit date: | 2020-04-14 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography.
Iucrj, 7, 2020
|
|
6YIY
 | |
6PZD
 | |
6Q2I
 | |
6PV1
 | |
6Q4B
 | | CDK2 in complex with FragLite13 | | Descriptor: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6YLL
 | | Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors | | Descriptor: | Mitogen-activated protein kinase 6, ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine | | Authors: | Graedler, U. | | Deposit date: | 2020-04-07 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
|
|
5Y5J
 | | Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the presence of NADH (resting state) | | Descriptor: | GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M. | | Deposit date: | 2017-08-09 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
|
|
6Q4J
 | | CDK2 in complex with FragLite34 | | Descriptor: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6PSZ
 | | Poliovirus (Type 1 Mahoney), heat-catalysed 135S particle | | Descriptor: | VP1, VP2, VP3 | | Authors: | Hogle, J.M, Filman, D.J, Shah, P.N.M. | | Deposit date: | 2019-07-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures reveal two distinct conformational states in a picornavirus cell entry intermediate.
Plos Pathog., 16, 2020
|
|
6PT2
 | | Crystal structure of the active delta opioid receptor in complex with the peptide agonist KGCHM07 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, Delta opioid receptor, ... | | Authors: | Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C. | | Deposit date: | 2019-07-14 | | Release date: | 2019-12-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019
|
|
5Y7Z
 | | Complex structure of cyclin G-associated kinase with gefitinib | | Descriptor: | Cyclin-G-associated kinase, Gefitinib, NANOBODY, ... | | Authors: | Ohbayashi, N, Murayama, K, Kato-Murayama, M, Shirouzu, M. | | Deposit date: | 2017-08-18 | | Release date: | 2018-08-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Structural Basis for the Inhibition of Cyclin G-Associated Kinase by Gefitinib.
ChemistryOpen, 7, 2018
|
|
6YNB
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
|
|
5Y86
 | | Crystal structure of kinase | | Descriptor: | 1,2-ETHANEDIOL, 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE, Dual specificity tyrosine-phosphorylation-regulated kinase 3, ... | | Authors: | Kim, K.L, Cha, J.S, Cho, Y.S, Kim, H.Y, Chang, N.P, Cho, H.S. | | Deposit date: | 2017-08-18 | | Release date: | 2018-05-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Human Dual-Specificity Tyrosine-Regulated Kinase 3 Reveals New Structural Features and Insights into its Auto-phosphorylation
J. Mol. Biol., 430, 2018
|
|
6PU8
 | | Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease | | Authors: | Kovalevsky, A, Das, A. | | Deposit date: | 2019-07-17 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
|
|
5Y8U
 | | Crystal structure of the C276S mutant of MAP2K7 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Kinoshita, T. | | Deposit date: | 2017-08-21 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | High-resolution structure discloses the potential for allosteric regulation of mitogen-activated protein kinase kinase 7
Biochem. Biophys. Res. Commun., 493, 2017
|
|
6YPJ
 | | Crystal Structure of CK2alpha with Compound 1 bound | | Descriptor: | 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
|
|
6YG5
 | |
6PWS
 | |
