2024-11-02_00000343|ligand|9FIU

Structure-guided discovery of selective USP7 inhibitors with in vivo activity; X-ray diffraction 3.37Å

Protein #1 355 residues (94% resolved)

Raw Sequence ...

GSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRAMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQE

Canonical Sequence ...

Non polymer #2 A1ICX

InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1

InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1

SMILES: Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O

Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O

Biounit #1 monomer

Biounit #2 monomer

Reference