2025-06-21_00000184|ligand|9LJ3

Crystal structure of P25; X-ray diffraction 3.15Å

Protein #1 123 residues (94% resolved)

Raw Sequence ...

AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYHHHHHH

Canonical Sequence ...

AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYHHHHHH

Non polymer #2 A1EJ6

InChI=1S/C39H44ClN3O6/c1-28-32(8-4-10-36(28)31-7-3-9-35(20-31)47-18-17-46-16-14-43-13-11-34(45)25-43)27-49-39-22-38(33(21-37(39)40)24-42-12-15-44)48-26-30-6-2-5-29(19-30)23-41/h2-10,19-22,34,42,44-45H,11-18,24-27H2,1H3/t34-/m1/s1

InChI=1S/C39H44ClN3O6/c1-28-32(8-4-10-36(28)31-7-3-9-35(20-31)47-18-17-46-16-14-43-13-11-34(45)25-43)27-49-39-22-38(33(21-37(39)40)24-42-12-15-44)48-26-30-6-2-5-29(19-30)23-41/h2-10,19-22,34,42,44-45H,11-18,24-27H2,1H3/t34-/m1/s1

SMILES: Cc1c(cccc1c2cccc(c2)OCCOCCN3CC[C@H](C3)O)COc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N

Cc1c(cccc1c2cccc(c2)OCCOCCN3CC[C@H](C3)O)COc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N

Reference