2026-04-11_00000149|ligand|9QRT

FSP1 (tetrapod ancestor; L323A mutant) bound to FAD and NAD+ and compound 2; X-ray diffraction 2.40Å

Protein #1 368 residues (99% resolved)

Raw Sequence ...

SVDDSVHVVIVGGGFGGIAAASQLKSWGVPFVLVDMKDAFHHNVAALRASVESGFAKKTFIPYAATFGDSFKQGKVVGIDLEKQHVLLEDGEELHFSHLILATGSDGPFPGKFNQPVSMETAIQMYEDMVKEVQKAQRIVVVGGGSAGVEMAAEIKTDYPDKEVTLIHSKIALADVELLPSVRQGVKEILLQKGVQLLLGQRVSNLQELTLNQVQENMKVKTDKGTEITADLVICCTGIKVNSSAYSSAFGDKLAENGALKVNEHLQVEGYDNVYAIGDCADVKEPKMAYHAGLHANVAVTNIINSLTNKPLKSYKPGSLTMALSMGRNDGVGQLNGYYVGRFVVRIAKSRDLFVGKSWKEMGQTMPH

Canonical Sequence ...

Non polymer #2 A1I9W

InChI=1S/C27H27N3O3/c31-26(21-10-4-1-2-5-11-21)28-16-19-12-13-22-17-30(18-23(22)14-19)27(32)25-15-24(29-33-25)20-8-6-3-7-9-20/h1-3,6-9,12-15,21H,4-5,10-11,16-18H2,(H,28,31)

SMILES: c1ccc(cc1)c2cc(on2)C(=O)N3Cc4ccc(cc4C3)CNC(=O)C5CCC=CCC5

c1ccc(cc1)c2cc(on2)C(=O)N3Cc4ccc(cc4C3)CNC(=O)C5CCC=CCC5

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 FAD

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

SMILES: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O

Non polymer #5 NAD

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

SMILES: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N

c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N

Biounit #1 monomer

Biounit #2 monomer

Reference