2024-12-14_00000457|ligand|9GIS

BFL1 covalently bound to inhibitor compound 17; X-ray diffraction 1.39Å

Protein #1 152 residues (95% resolved)

Raw Sequence ...

GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Canonical Sequence ...

GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Non polymer #2 A1ILU

InChI=1S/C27H35ClN4O3/c1-3-26(33)32(18(2)19-4-6-20(28)7-5-19)23-9-12-24(13-10-23)35-25-11-8-21(16-25)30-27(34)31-22-14-15-29-17-22/h4-7,9-10,12-13,18,21-22,25,29H,3,8,11,14-17H2,1-2H3,(H2,30,31,34)/t18-,21+,22-,25+/m0/s1

InChI=1S/C27H35ClN4O3/c1-3-26(33)32(18(2)19-4-6-20(28)7-5-19)23-9-12-24(13-10-23)35-25-11-8-21(16-25)30-27(34)31-22-14-15-29-17-22/h4-7,9-10,12-13,18,21-22,25,29H,3,8,11,14-17H2,1-2H3,(H2,30,31,34)/t18-,21+,22-,25+/m0/s1

SMILES: CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)NC(=O)N[C@H]3CCNC3)[C@@H](C)c4ccc(cc4)Cl

CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)NC(=O)N[C@H]3CCNC3)[C@@H](C)c4ccc(cc4)Cl

Biounit #1 monomer

Biounit #2 monomer

Reference