8X71

Crystal structure of Peroxiredoxin I in complex with compound 19-064

Summary for 8X71

• Entry DOI: 10.2210/pdb8x71/pdb
• Descriptor: Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate (3 entities in total)
• Functional Keywords: oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 39831.61

Authors

Zhang, H.,Luo, C. (deposition date: 2023-11-22, release date: 2024-06-19, Last modification date: 2025-12-03)

• Primary citation: Li, Y.,Zhu, Y.,Shang, F.F.,Xu, L.,Jiang, D.,Sun, B.,Zhang, L.,Luo, C.,Zhang, A.,Zhang, H.,Ding, C.; Discovery of Urea Derivatives of Celastrol as Selective Peroxiredoxin 1 Inhibitors against Colorectal Cancer Cells; J.Med.Chem., 67:7176-7196, 2024; DOI: 10.1021/acs.jmedchem.4c00023

Experimental method

X-RAY DIFFRACTION (1.58 Å)