2024-04-27_00000049|ligand|8J81

MDM2 bound with a peptoid; X-ray diffraction 1.35Å

Protein #1 100 residues (87% resolved)

Raw Sequence ...

GPLGSSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN

Canonical Sequence ...

GPLGSSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN

Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #3 UAC

InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1

InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1

SMILES: C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc4ccccc4)C(=O)C

C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc4ccccc4)C(=O)C

Biounit #1 monomer

Reference