2024-08-03_00000328|ligand|9CBT

Crystal structure of human sirtuin 3 fragment (residues 118-399) bound to intermediates from reaction with NAD and inhibitor NH6-10; X-ray diffraction 1.95Å

Protein #1 282 residues (97% resolved)

Raw Sequence ...

SDKGKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETGKLDGPDK

Canonical Sequence ...

Non polymer #2 5I7

InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-22-27-51(57-28-23-21-26-37(47(64)53-29-30-60(6-2,7-3)8-4)58-50(65)70-31-36-24-19-18-20-25-36)75-44-42(62)39(74-49(44)79-51)33-72-78(68,69)76-77(66,67)71-32-38-41(61)43(63)48(73-38)59-35-56-40-45(52)54-34-55-46(40)59/h18-20,24-25,34-35,37-39,41-44,48-49,57,61-63H,5-17,21-23,26-33H2,1-4H3,(H5-,52,53,54,55,58,64,65,66,67,68,69)/p+1/t37-,38+,39+,41+,42+,43+,44+,48+,49+,51+/m0/s1

InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-22-27-51(57-28-23-21-26-37(47(64)53-29-30-60(6-2,7-3)8-4)58-50(65)70-31-36-24-19-18-20-25-36)75-44-42(62)39(74-49(44)79-51)33-72-78(68,69)76-77(66,67)71-32-38-41(61)43(63)48(73-38)59-35-56-40-45(52)54-34-55-46(40)59/h18-20,24-25,34-35,37-39,41-44,48-49,57,61-63H,5-17,21-23,26-33H2,1-4H3,(H5-,52,53,54,55,58,64,65,66,67,68,69)/p+1/t37-,38+,39+,41+,42+,43+,44+,48+,49+,51+/m0/s1

SMILES: CCCCCCCCCCCCC[C@]1(O[C@@H]2[C@@H]([C@H](O[C@@H]2S1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)NCCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc6ccccc6

CCCCCCCCCCCCC[C@]1(O[C@@H]2[C@@H]([C@H](O[C@@H]2S1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)NCCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc6ccccc6

Non polymer #3 5IA

InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-21-27-40(53-28-23-22-26-37(48(64)54-29-30-60(6-2,7-3)8-4)58-51(65)70-31-36-24-19-18-20-25-36)75-45-43(62)39(74-50(45)79)33-72-78(68,69)76-77(66,67)71-32-38-42(61)44(63)49(73-38)59-35-57-41-46(52)55-34-56-47(41)59/h18-20,24-25,34-35,37-39,42-45,49-50,61-63H,5-17,21-23,26-33H2,1-4H3,(H6-,52,54,55,56,58,64,65,66,67,68,69,79)/p+1/b53-40-/t37-,38+,39+,42+,43+,44+,45+,49+,50+/m0/s1

InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-21-27-40(53-28-23-22-26-37(48(64)54-29-30-60(6-2,7-3)8-4)58-51(65)70-31-36-24-19-18-20-25-36)75-45-43(62)39(74-50(45)79)33-72-78(68,69)76-77(66,67)71-32-38-42(61)44(63)49(73-38)59-35-57-41-46(52)55-34-56-47(41)59/h18-20,24-25,34-35,37-39,42-45,49-50,61-63H,5-17,21-23,26-33H2,1-4H3,(H6-,52,54,55,56,58,64,65,66,67,68,69,79)/p+1/b53-40-/t37-,38+,39+,42+,43+,44+,45+,49+,50+/m0/s1

SMILES: CCCCCCCCCCCCC/C(=N/CCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc1ccccc1)/O[C@@H]2[C@@H]([C@H](O[C@@H]2S)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O

CCCCCCCCCCCCC/C(=N/CCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc1ccccc1)/O[C@@H]2[C@@H]([C@H](O[C@@H]2S)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O

Non polymer #4 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Biounit #2 monomer

Reference