2024-12-14_00000458|ligand|9GIT

BFL1 covalently bound to inhibitor compound 43; X-ray diffraction 1.15Å

Protein #1 152 residues (97% resolved)

Raw Sequence ...

GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Canonical Sequence ...

GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Non polymer #2 A1ILW

InChI=1S/C28H34ClFN4O6S/c1-2-27(36)34(24(15-26(31)35)17-3-5-18(29)6-4-17)21-8-10-25(23(30)14-21)40-22-9-7-19(13-22)32-28(37)33-20-11-12-41(38,39)16-20/h3-6,8,10,14,19-20,22,24H,2,7,9,11-13,15-16H2,1H3,(H2,31,35)(H2,32,33,37)/t19-,20-,22-,24-/m1/s1

InChI=1S/C28H34ClFN4O6S/c1-2-27(36)34(24(15-26(31)35)17-3-5-18(29)6-4-17)21-8-10-25(23(30)14-21)40-22-9-7-19(13-22)32-28(37)33-20-11-12-41(38,39)16-20/h3-6,8,10,14,19-20,22,24H,2,7,9,11-13,15-16H2,1H3,(H2,31,35)(H2,32,33,37)/t19-,20-,22-,24-/m1/s1

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

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

Biounit #1 monomer

Reference