2024-08-10_00000257|ligand|9G7H

Human Sirt6 in complex with ADP-ribose and the inhibitor 2-Pr; X-ray diffraction 1.75Å

Protein #1 302 residues (93% resolved)

Raw Sequence ...

GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN

Canonical Sequence ...

Non polymer #2 A1IIZ

InChI=1S/C23H27N9O7/c1-2-7-26-22(37)15(10-27-17(34)12-32-11-14(19(24)35)21(36)30-23(32)38)28-16(33)5-6-18-29-20(31-39-18)13-4-3-8-25-9-13/h3-4,8-9,11,15H,2,5-7,10,12H2,1H3,(H2,24,35)(H,26,37)(H,27,34)(H,28,33)(H,30,36,38)/t15-/m0/s1

InChI=1S/C23H27N9O7/c1-2-7-26-22(37)15(10-27-17(34)12-32-11-14(19(24)35)21(36)30-23(32)38)28-16(33)5-6-18-29-20(31-39-18)13-4-3-8-25-9-13/h3-4,8-9,11,15H,2,5-7,10,12H2,1H3,(H2,24,35)(H,26,37)(H,27,34)(H,28,33)(H,30,36,38)/t15-/m0/s1

SMILES: CCCNC(=O)[C@H](CNC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc2nc(no2)c3cccnc3

CCCNC(=O)[C@H](CNC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc2nc(no2)c3cccnc3

Non polymer #3 AR6

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N

Non polymer #4 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 homo-hexamer

Reference