2025-11-08_00000270|ligand|9S1Z

Crystal structure of human SIRT2 in complex with the covalent adduct of SirReal-triazole inhibitor Mz242 and ADP-ribose; X-ray diffraction 1.10Å

Protein #1 304 residues (97% resolved)

Raw Sequence ...

GHMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS

Canonical Sequence ...

Non polymer #2 A1JK7

InChI=1S/C39H48N12O16P2S2/c1-20-9-21(2)46-39(45-20)70-17-28(52)47-38-41-12-25(71-38)11-22-5-4-6-24(10-22)62-14-23-13-49(7-8-61-3)48-51(23)37-33(56)31(54)27(66-37)16-64-69(59,60)67-68(57,58)63-15-26-30(53)32(55)36(65-26)50-19-44-29-34(40)42-18-43-35(29)50/h4-6,9-10,12-13,18-19,26-27,30-33,36-37,53-56H,7-8,11,14-17H2,1-3H3,(H4-,40,41,42,43,47,52,57,58,59,60)/p+1/t26-,27-,30-,31-,32-,33-,36-,37+/m1/s1

InChI=1S/C39H48N12O16P2S2/c1-20-9-21(2)46-39(45-20)70-17-28(52)47-38-41-12-25(71-38)11-22-5-4-6-24(10-22)62-14-23-13-49(7-8-61-3)48-51(23)37-33(56)31(54)27(66-37)16-64-69(59,60)67-68(57,58)63-15-26-30(53)32(55)36(65-26)50-19-44-29-34(40)42-18-43-35(29)50/h4-6,9-10,12-13,18-19,26-27,30-33,36-37,53-56H,7-8,11,14-17H2,1-3H3,(H4-,40,41,42,43,47,52,57,58,59,60)/p+1/t26-,27-,30-,31-,32-,33-,36-,37+/m1/s1

SMILES: Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(n[n+]4[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)CCOC)C

Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(n[n+]4[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)CCOC)C

Non polymer #3 BU3

InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1

SMILES: C[C@H]([C@@H](C)O)O

C[C@H]([C@@H](C)O)O

Non polymer #4 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Reference