6ALI
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7UAZ
| Crystal structure of human CYP3A4 with the caged inhibitor | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-14 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem., 61, 2022
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6L3T
| Human Cx31.3/GJC3 connexin hemichannel in the absence of calcium | Descriptor: | Gap junction gamma-3 protein, Lauryl Maltose Neopentyl Glycol | Authors: | Lee, H.J, Jeong, H, Ryu, B, Hyun, J, Woo, J.S. | Deposit date: | 2019-10-15 | Release date: | 2020-09-09 | Last modified: | 2020-10-14 | Method: | ELECTRON MICROSCOPY (2.34 Å) | Cite: | Cryo-EM structure of human Cx31.3/GJC3 connexin hemichannel. Sci Adv, 6, 2020
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7UAY
| Crystal structure of human CYP3A4 with the caged inhibitor | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-14 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem., 61, 2022
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5K2P
| Crystal structure of lysozyme | Descriptor: | Lysozyme C | Authors: | Ko, S, Choe, J. | Deposit date: | 2016-05-19 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystal structure of lysozyme To Be Published
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6KUY
| Crystal structure of the alpha2A adrenergic receptor in complex with a partial agonist | Descriptor: | (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole, Alpha2A adrenergic receptor, DI(HYDROXYETHYL)ETHER | Authors: | Qu, L, Zhou, Q.T, Wu, D, Zhao, S.W. | Deposit date: | 2019-09-02 | Release date: | 2019-12-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structures of the alpha2A adrenergic receptor in complex with a partial agonist To Be Published
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6ABN
| Crystal Structure of HEWL at pH 8.6 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Seyedarabi, A, Seraj, Z. | Deposit date: | 2018-07-22 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | The aroma of TEMED as an activation and stabilizing signal for the antibacterial enzyme HEWL. Plos One, 15, 2020
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7UP4
| Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Abendroth, J, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP6
| Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Abendroth, J, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP8
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6L9O
| Crystal structure of FABP7 apo | Descriptor: | Fatty acid-binding protein, brain | Authors: | Wei, P.C, Yin, L. | Deposit date: | 2019-11-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Crystal structure of FABP7 apo To Be Published
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8DW1
| Crystal structure of a host-guest complex with 5'-CTTAGTTATAACTAAG-3' | Descriptor: | DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*CP*TP*AP*AP*G)-3'), reverse transcriptase | Authors: | Georgiadis, M.M. | Deposit date: | 2022-07-30 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.849 Å) | Cite: | Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites. Bioorg.Med.Chem., 77, 2023
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6ACR
| Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | Descriptor: | Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | Deposit date: | 2018-07-27 | Release date: | 2019-03-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H). Chem. Pharm. Bull., 67, 2019
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6AHL
| Crystal Structure of HEWL in complex with Cinnamaldehyde (in the aroma form) after 5 hours under fibrillation conditions | Descriptor: | 4-CARBOXYCINNAMIC ACID, ACETATE ION, CHLORIDE ION, ... | Authors: | Seraj, Z, Seyedarabi, A. | Deposit date: | 2018-08-19 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies. Sci Rep, 9, 2019
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5KBQ
| Pak1 in complex with bis-anilino pyrimidine inhibitor | Descriptor: | Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | Authors: | Ferguson, A. | Deposit date: | 2016-06-03 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
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7UP5
| Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | Descriptor: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Edwards, T.E, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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8DWB
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6LAU
| the wildtype SAM-VI riboswitch bound to SAH | Descriptor: | CESIUM ION, GUANOSINE-5'-TRIPHOSPHATE, RNA (54-MER), ... | Authors: | Ren, A, Sun, A. | Deposit date: | 2019-11-13 | Release date: | 2020-01-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.109 Å) | Cite: | SAM-VI riboswitch structure and signature for ligand discrimination. Nat Commun, 10, 2019
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6AHS
| Mouse Kallikrein 7 in complex with imidazolinylindole derivative | Descriptor: | 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Sugawara, H. | Deposit date: | 2018-08-20 | Release date: | 2019-01-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors. Bioorg. Med. Chem. Lett., 29, 2019
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6KZT
| Crystal structure of cytochrome P450mel 107F1 with biaryl coupling reactivity | Descriptor: | Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hou, X.D, Rao, Y.J, Icyishaka, P, Li, C.X, Lou, J.L. | Deposit date: | 2019-09-25 | Release date: | 2020-09-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystallization and X-ray analysis of cytochrome P450mel 107F1 with biaryl coupling reactivity To Be Published
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8DWM
| Host-guest complex of bleomycin A2 fully bound to CTTAGTTATAACTAAG | Descriptor: | BLEOMYCIN A2, COBALT (III) ION, DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), ... | Authors: | Georgiadis, M.M. | Deposit date: | 2022-08-01 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites. Bioorg.Med.Chem., 77, 2023
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6L12
| Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | Descriptor: | 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine, Serine/threonine-protein kinase pim-1 | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | Deposit date: | 2019-09-27 | Release date: | 2020-05-27 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60, 2020
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7MSJ
| The crystal structure of mouse HVEM | Descriptor: | SULFATE ION, Tumor necrosis factor receptor superfamily member 14 | Authors: | Liu, W, Ramagopal, U, Garrett-Thompson, S.C, Fedorov, E, Bonanno, J.B, Almo, S.C. | Deposit date: | 2021-05-11 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160. J.Exp.Med., 218, 2021
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5KE9
| mouse Klf4 E446P ZnF1-3 and TpG/CpA sequence DNA complex structure | Descriptor: | DNA (5'-D(*GP*AP*GP*GP*TP*GP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*CP*AP*CP*CP*TP*C)-3'), Krueppel-like factor 4, ... | Authors: | Hashimoto, H, Cheng, X. | Deposit date: | 2016-06-09 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.336 Å) | Cite: | Distinctive Klf4 mutants determine preference for DNA methylation status. Nucleic Acids Res., 44, 2016
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6AG2
| uPA-HMA | Descriptor: | 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. | Deposit date: | 2018-08-09 | Release date: | 2019-09-18 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | uPA-HMA To Be Published
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