2024-12-14_00000456|ligand|9GIR

BFL1 covalently bound to inhibitor compound 39; X-ray diffraction 1.07Å

Protein #1 152 residues (97% resolved)

Raw Sequence ...

GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Canonical Sequence ...

GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Non polymer #2 A1ILX

InChI=1S/C27H33Cl2N3O5S/c1-3-26(33)32(17(2)18-4-6-19(28)7-5-18)22-9-11-25(24(29)15-22)37-23-10-8-20(14-23)30-27(34)31-21-12-13-38(35,36)16-21/h4-7,9,11,15,17,20-21,23H,3,8,10,12-14,16H2,1-2H3,(H2,30,31,34)/t17-,20-,21-,23-/m1/s1

InChI=1S/C27H33Cl2N3O5S/c1-3-26(33)32(17(2)18-4-6-19(28)7-5-18)22-9-11-25(24(29)15-22)37-23-10-8-20(14-23)30-27(34)31-21-12-13-38(35,36)16-21/h4-7,9,11,15,17,20-21,23H,3,8,10,12-14,16H2,1-2H3,(H2,30,31,34)/t17-,20-,21-,23-/m1/s1

SMILES: CCC(=O)N(c1ccc(c(c1)Cl)O[C@@H]2CC[C@H](C2)NC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H](C)c4ccc(cc4)Cl

CCC(=O)N(c1ccc(c(c1)Cl)O[C@@H]2CC[C@H](C2)NC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H](C)c4ccc(cc4)Cl

Biounit #1 monomer

Reference