2025-11-08_00000273|ligand|9S22

Crystal structure of human SIRT2 in complex with the covalent adduct of SirReal-triazole inhibitor LG023 and ADP-ribose; X-ray diffraction 1.95Å
Protein #1 304 residues (99% resolved)

GHMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS

GHMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
Non polymer #2 A1JK2

InChI=1S/C36H42N12O15P2S2/c1-17-6-18(2)44-36(43-17)66-14-25(49)45-35-38-10-22(67-35)8-19-4-3-5-21(7-19)58-11-20-9-42-46-48(20)34-30(53)28(51)24(62-34)13-60-65(56,57)63-64(54,55)59-12-23-27(50)29(52)33(61-23)47-16-41-26-31(37)39-15-40-32(26)47/h3-7,9-10,15-16,23-24,27-30,33-34,50-53H,8,11-14H2,1-2H3,(H,54,55)(H,56,57)(H2,37,39,40)(H,38,45,49)/t23-,24-,27-,28-,29-,30-,33-,34+/m1/s1

Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cnnn4[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)C
Non polymer #3 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference