2024-12-14_00000455
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ligand
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9GIQ
BFL1 covalently bound to inhibitor compound 13;
X-ray diffraction 1.42Å
Protein #1
152 residues (97% resolved)
Raw Sequence ...
GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK
Canonical Sequence ...
GMTDCEFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKSCLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLLRQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK
Non polymer #2
A1ILV
InChI=1S/C25H33ClN2O3/c1-4-24(29)28(23(16-25(2,3)30)17-5-7-18(26)8-6-17)20-10-13-21(14-11-20)31-22-12-9-19(27)15-22/h5-8,10-11,13-14,19,22-23,30H,4,9,12,15-16,27H2,1-3H3/t19-,22-,23+/m1/s1
InChI=1S/C25H33ClN2O3/c1-4-24(29)28(23(16-25(2,3)30)17-5-7-18(26)8-6-17)20-10-13-21(14-11-20)31-22-12-9-19(27)15-22/h5-8,10-11,13-14,19,22-23,30H,4,9,12,15-16,27H2,1-3H3/t19-,22-,23+/m1/s1
SMILES: CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](CC(C)(C)O)c3ccc(cc3)Cl
CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](CC(C)(C)O)c3ccc(cc3)Cl
Non polymer #3
BUD
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
SMILES: C[C@@H]([C@H](C)O)O
C[C@@H]([C@H](C)O)O
Biounit #1
monomer
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Model
Reference
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