8D7B
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8D8E
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4R8Y
| BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | Deposit date: | 2014-09-03 | Release date: | 2014-11-05 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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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
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6AY4
| Naegleria fowleri CYP51-fluconazole complex | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | Deposit date: | 2017-09-07 | Release date: | 2017-11-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM). PLoS Negl Trop Dis, 11, 2017
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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
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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
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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
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8D5U
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4Y3T
| Endothiapepsin in complex with fragment 207 | Descriptor: | (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
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8D6B
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4Y48
| Endothiapepsin in complex with fragment B50 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2016-05-11 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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6ROD
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6ROL
| Structure of IMP2 KH34 domains | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Insulin-like growth factor 2 mRNA-binding protein 2, ... | Authors: | Bhaskar, V, Biswas, J, Singer, R.H, Chao, J.A. | Deposit date: | 2019-05-13 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The structural basis for RNA selectivity by the IMP family of RNA-binding proteins. Nat Commun, 10, 2019
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8D5W
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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
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6B1S
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8D7C
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4Y5A
| Endothiapepsin in complex with fragment 206 | Descriptor: | 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
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4Y5L
| Endothiapepsin in its apo form | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4YCY
| Endothiapepsin in complex with fragment 218 | Descriptor: | 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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8D8F
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4YD6
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6BD5
| Crystal structure of human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2017-10-21 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities. Mol Pharm., 15, 2018
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4YEN
| Room temperature X-ray diffraction studies of cisplatin binding to HEWL in DMSO media after 14 months of crystal storage - new refinement | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Shabalin, I.G, Dauter, Z, Jaskolski, M, Minor, W, Wlodawer, A. | Deposit date: | 2015-02-24 | Release date: | 2015-03-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin. Acta Crystallogr.,Sect.D, 71, 2015
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