5FOI
| Crystal structure of mycinamicin VIII C21 methyl hydroxylase MycCI from Micromonospora griseorubida bound to mycinamicin VIII | 分子名称: | GLYCEROL, MYCINAMICIN VIII C21 METHYL HYDROXYLASE, Mycinamicin VIII, ... | 著者 | Demars, M, Sheng, F, Podust, L.M, Sherman, D.H. | 登録日 | 2015-11-22 | 公開日 | 2016-07-27 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Biochemical and Structural Characterization of Mycci, a Versatile P450 Biocatalyst from the Mycinamicin Biosynthetic Pathway. Acs Chem.Biol., 11, 2016
|
|
8BWL
| Crystal structure of human Twisted gastrulation protein homolog 1 (TWSG1) in complex with human Growth Differentiation factor 5 (GDF5) and calcium | 分子名称: | CALCIUM ION, Growth/differentiation factor 5, Twisted gastrulation protein homolog 1 | 著者 | Malinauskas, T, Rudolf, A.F, Moore, G, Eggington, H, Belnoue-Davis, H, El Omari, K, Woolley, R.E, Griffiths, S.C, Duman, R, Wagner, A, Leedham, S.J, Baldock, C, Ashe, H, Siebold, C. | 登録日 | 2022-12-06 | 公開日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Molecular mechanism of BMP signal control by Twisted gastrulation. Nat Commun, 15, 2024
|
|
8BWM
| Crystal structure of human Twisted gastrulation protein homolog 1 (TWSG1) in complex with human Growth Differentiation factor 5 (GDF5) and calcium, long-wavelength X-ray dataset (4042 eV) | 分子名称: | CALCIUM ION, Growth/differentiation factor 5, Twisted gastrulation protein homolog 1 | 著者 | Malinauskas, T, Rudolf, A.F, Moore, G, Eggington, H, Belnoue-Davis, H, El Omari, K, Woolley, R.E, Griffiths, S.C, Duman, R, Wagner, A, Leedham, S.J, Baldock, C, Ashe, H, Siebold, C. | 登録日 | 2022-12-07 | 公開日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Molecular mechanism of BMP signal control by Twisted gastrulation. Nat Commun, 15, 2024
|
|
8BWN
| Crystal structure of human Twisted gastrulation protein homolog 1 (TWSG1) in complex with human Growth Differentiation Factor 5 (GDF5) and calcium, long-wavelength X-ray dataset (4010 eV) | 分子名称: | CALCIUM ION, Growth/differentiation factor 5, Twisted gastrulation protein homolog 1 | 著者 | Malinauskas, T, Rudolf, A.F, Moore, G, Eggington, H, Belnoue-Davis, H, El Omari, K, Woolley, R.E, Griffiths, S.C, Duman, R, Wagner, A, Leedham, S.J, Baldock, C, Ashe, H, Siebold, C. | 登録日 | 2022-12-07 | 公開日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Molecular mechanism of BMP signal control by Twisted gastrulation. Nat Commun, 15, 2024
|
|
6UT0
| Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Vigers, G.P, Smith, D.J. | 登録日 | 2019-10-29 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
|
|
6GMD
| The crystal structure of CK2alpha in complex with compound 3 | 分子名称: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | 著者 | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2018-05-25 | 公開日 | 2018-06-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface. Bioorg. Med. Chem., 26, 2018
|
|
6V6M
| |
6V6U
| |
4U8W
| HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | 分子名称: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2014-08-05 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
|
|
8SVZ
| |
6UVR
| |
6UWB
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | 分子名称: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-11-05 | 公開日 | 2020-11-18 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro. Antimicrob.Agents Chemother., 66, 2022
|
|
4UAI
| |
5FRI
| ALK5 in complex witha an N-(4-anilino-2-pyridyl)acetamide inhibitor. | 分子名称: | 1,2-ETHANEDIOL, N-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide, TGF-BETA RECEPTOR TYPE-1 | 著者 | Goldberg, F.W, Daunt, P, Pearson, S.E, Greenwood, R, Debreczeni, J, Grist, M. | 登録日 | 2015-12-17 | 公開日 | 2016-07-27 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification and optimisation of a series of N-(4-anilino-2-pyridyl)acetamide activin receptor-like kinase 1 (ALK1) inhibitors Med. Chem. Commun., 7, 2016
|
|
4UBA
| Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) | 分子名称: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, Casein kinase II subunit alpha | 著者 | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | 登録日 | 2014-08-12 | 公開日 | 2015-07-01 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.995 Å) | 主引用文献 | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures. Acs Chem.Biol., 10, 2015
|
|
8T2H
| DYRK1A complex with DYR530 | 分子名称: | (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL, ... | 著者 | Montfort, W.R, Basantes, L.E. | 登録日 | 2023-06-06 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of DYR684, a Potent, Selective, Metabolically Stable, DYRK1A/B PROTAC utilizing a Novel Cereblon Molecular Glue To Be Published
|
|
6VDW
| Crystal Structure of Dehaloperoxidase B in Complex with cofactor Manganese(III) Porphyrin and Substrate 4-nitrophenol | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dehaloperoxidase B, ... | 著者 | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | 登録日 | 2019-12-27 | 公開日 | 2020-12-30 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme To Be Published
|
|
6GUK
| CDK2 in complex with CGP74514A | 分子名称: | Cyclin-dependent kinase 2, ~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine | 著者 | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | 登録日 | 2018-06-19 | 公開日 | 2018-12-05 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
|
|
6GJ7
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | 分子名称: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | 登録日 | 2018-05-16 | 公開日 | 2019-07-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
5G3N
| Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | 分子名称: | 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ... | 著者 | Sandmark, J, Bodin, C, Hallberg, K. | 登録日 | 2016-04-29 | 公開日 | 2016-09-14 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease Acs Med.Chem.Lett., 7, 2016
|
|
8CPP
| CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTRATE HYDROXYLATION | 分子名称: | CYTOCHROME P450CAM, PROTOPORPHYRIN IX CONTAINING FE, THIOCAMPHOR | 著者 | Raag, R, Poulos, T.L. | 登録日 | 1990-05-18 | 公開日 | 1991-07-15 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation. Biochemistry, 30, 1991
|
|
6GV0
| Insulin glulisine | 分子名称: | FORMIC ACID, Insulin, ZINC ION | 著者 | Chayen, N.E, Helliwell, J.R, Solomon-Gamsu, H.V, Govada, L, Morgan, M, Gillis, R.B, Adams, G. | 登録日 | 2018-06-20 | 公開日 | 2019-07-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Analysis of insulin glulisine at the molecular level by X-ray crystallography and biophysical techniques. Sci Rep, 11, 2021
|
|
6H6J
| Carbomonoxy murine neuroglobin Gly-loop mutant | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBON MONOXIDE, DI(HYDROXYETHYL)ETHER, ... | 著者 | Exertier, C, Vallone, B, Savino, C, Freda, I, Montemiglio, L.C, Cerutti, G, Scaglione, A, Parisi, G. | 登録日 | 2018-07-27 | 公開日 | 2019-04-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating. Sci Rep, 9, 2019
|
|
8BZJ
| Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | 分子名称: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | 著者 | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | 登録日 | 2022-12-14 | 公開日 | 2023-01-18 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
|
|
8BZI
| Human MST3 (STK24) kinase in complex with inhibitor MR39 | 分子名称: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | 著者 | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | 登録日 | 2022-12-14 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
|
|