2026-01-17_00000234
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ligand
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9N23
Crystal structure of cIAP1-BIR3 with XB2 series SMAC mimetic ligand;
X-ray diffraction 1.80Å
Protein #1
95 residues (98% resolved)
Raw Sequence ...
GSSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
Canonical Sequence ...
GSSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
Non polymer #2
A1BVC
InChI=1S/C22H33FN4O4/c1-13(24-5)19(28)26-18(22(2,3)4)21(30)27-11-7-8-17(27)20(29)25-16-12-14(31-6)9-10-15(16)23/h9-10,12-13,17-18,24H,7-8,11H2,1-6H3,(H,25,29)(H,26,28)/t13-,17+,18-/m1/s1
InChI=1S/C22H33FN4O4/c1-13(24-5)19(28)26-18(22(2,3)4)21(30)27-11-7-8-17(27)20(29)25-16-12-14(31-6)9-10-15(16)23/h9-10,12-13,17-18,24H,7-8,11H2,1-6H3,(H,25,29)(H,26,28)/t13-,17+,18-/m1/s1
SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(ccc2F)OC)C(C)(C)C)NC
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(ccc2F)OC)C(C)(C)C)NC
Non polymer #3
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
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Model
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