2026-10-17_00000233|ligand|9Z5Z

Co-crystal structure of compound 3S bound to the Catalytic domain of human PAH; X-ray diffraction 1.92Å
Protein #1 316 residues (98% resolved)

SRDKKKDTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYMEEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKYCGFHEDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSEKPKLLPLELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDPYTQRIEVLD

SRDKKKDTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYMEEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKYCGFHEDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSEKPKLLPLELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDPYTQRIEVLD
Non polymer #2 A1C05

InChI=1S/C20H18N4O2S/c25-18(6-5-17-21-8-10-27-17)24-9-7-14-19(23-12-22-14)20(24)16-11-13-3-1-2-4-15(13)26-16/h1-4,8,10-12,20H,5-7,9H2,(H,22,23)/t20-/m1/s1

c1ccc2c(c1)cc(o2)[C@@H]3c4c([nH]cn4)CCN3C(=O)CCc5nccs5
Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #4 FE

InChI=1S/Fe/q+3

[Fe+3]
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Reference