2024-11-02_00000342|ligand|9FIT

Structure-guided discovery of selective USP7 inhibitors with in vivo activity; X-ray diffraction 2.70Å

Protein #1 355 residues (92% resolved)

Raw Sequence ...

GSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRAMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQE

Canonical Sequence ...

Non polymer #2 A1ICT

InChI=1S/C34H37N7O3S/c1-38-13-9-28-31(38)37-23-41(33(28)43)21-34(44)11-15-40(16-12-34)32(42)27-10-14-39(20-29(27)24-5-3-2-4-6-24)19-26-7-8-30(45-26)25-17-35-22-36-18-25/h2-9,13,17-18,22-23,27,29,44H,10-12,14-16,19-21H2,1H3/t27-,29+/m1/s1

InChI=1S/C34H37N7O3S/c1-38-13-9-28-31(38)37-23-41(33(28)43)21-34(44)11-15-40(16-12-34)32(42)27-10-14-39(20-29(27)24-5-3-2-4-6-24)19-26-7-8-30(45-26)25-17-35-22-36-18-25/h2-9,13,17-18,22-23,27,29,44H,10-12,14-16,19-21H2,1H3/t27-,29+/m1/s1

SMILES: Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ccc(s6)c7cncnc7)O

Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ccc(s6)c7cncnc7)O

Biounit #1 monomer

Biounit #2 monomer

Reference