2025-01-25_00000024|ligand|8ROS

human pyridoxine 5-phosphate oxidase in complex with Z isomer of pyridoxilidenrhodanine 5-phosphate; X-ray diffraction 1.55Å

Protein #1 264 residues (79% resolved)

Raw Sequence ...

GSHMTCWLRGVTATFGRPAEWPGYLSHLCGRSAAMDLGPMRKSYRGDREAFEETHLTSLDPVKQFAAWFEEAVQ(CME)PDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNRLHDRIVFRRGLPTGDSPLGPMTHRGEEDWLYERLAP

Canonical Sequence ...

GSHMTCWLRGVTATFGRPAEWPGYLSHLCGRSAAMDLGPMRKSYRGDREAFEETHLTSLDPVKQFAAWFEEAVQCPDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNRLHDRIVFRRGLPTGDSPLGPMTHRGEEDWLYERLAP

Non polymer #2 A1H16

InChI=1S/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2-

SMILES: Cc1c(c(c(cn1)COP(=O)(O)O)/C=C2/C(=O)NC(=S)S2)O

Cc1c(c(c(cn1)COP(=O)(O)O)/C=C2/C(=O)NC(=S)S2)O

Non polymer #3 FMN

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

SMILES: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

Non polymer #4 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #5 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 homo-dimer

Reference