2025-09-13_00000159|ligand|9PW6

Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8; X-ray diffraction 2.07Å

Protein #1 152 residues (99% resolved)

Raw Sequence ...

EEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV

Canonical Sequence ...

EEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV

Non polymer #2 A1CL3

InChI=1S/C42H45Cl2N5O5/c1-22-16-28-20-34(42(51)52)47(13-15-53-8)38(28)33(17-22)48-21-25(4)49-39-31(11-12-32(43)36(39)35-26(5)45-46(7)27(35)6)30(40(49)41(48)50)10-9-14-54-29-18-23(2)37(44)24(3)19-29/h11-12,16-20,25H,9-10,13-15,21H2,1-8H3,(H,51,52)/t25-/m1/s1

InChI=1S/C42H45Cl2N5O5/c1-22-16-28-20-34(42(51)52)47(13-15-53-8)38(28)33(17-22)48-21-25(4)49-39-31(11-12-32(43)36(39)35-26(5)45-46(7)27(35)6)30(40(49)41(48)50)10-9-14-54-29-18-23(2)37(44)24(3)19-29/h11-12,16-20,25H,9-10,13-15,21H2,1-8H3,(H,51,52)/t25-/m1/s1

SMILES: Cc1cc2cc(n(c2c(c1)N3C[C@H](n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O

Cc1cc2cc(n(c2c(c1)N3C[C@H](n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O

Biounit #1 monomer

Biounit #2 monomer

Reference