2025-11-08_00000271|ligand|9S20

Crystal structure of human SIRT2 in complex with SirReal-triazole inhibitor SH10; X-ray diffraction 1.50Å

Protein #1 304 residues (96% resolved)

Raw Sequence ...

GHMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS

Canonical Sequence ...

Non polymer #2 A1JK0

InChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43)

InChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43)

SMILES: Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccc(cc5)OCCN6CCOCC6)C

Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccc(cc5)OCCN6CCOCC6)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 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Reference