2026-01-10_00000404|ligand|9QFC

Tankyrase 2 ARC4 in complex with a pyrrolone-based inhibitor; X-ray diffraction 2.55Å

Protein #1 162 residues (100% resolved)

Raw Sequence ...

MLGNSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLRGDA

Canonical Sequence ...

MLGNSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLRGDA

Non polymer #2 A1I5S

InChI=1S/C27H31NO6/c1-3-17(4-2)6-5-13-28-24(18-7-10-20(29)11-8-18)23(26(31)27(28)32)25(30)19-9-12-21-22(16-19)34-15-14-33-21/h7-12,16-17,24,29,31H,3-6,13-15H2,1-2H3/t24-/m0/s1

SMILES: CCC(CC)CCCN1[C@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

CCC(CC)CCCN1[C@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

Non polymer #3 A1I6W

InChI=1S/C27H31NO6/c1-3-17(4-2)6-5-13-28-24(18-7-10-20(29)11-8-18)23(26(31)27(28)32)25(30)19-9-12-21-22(16-19)34-15-14-33-21/h7-12,16-17,24,29,31H,3-6,13-15H2,1-2H3/t24-/m1/s1

SMILES: CCC(CC)CCCN1[C@@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

CCC(CC)CCCN1[C@@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

Non polymer #4 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 monomer

Biounit #2 monomer

Reference