2025-02-01_00000128
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ligand
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9C0W
AzrC from Bacillus pacificus ROC1 bound to malachite green;
X-ray diffraction 2.35Å
Protein #1
231 residues (95% resolved)
Raw Sequence ...
MGSSHHHHHHSSGENLYFQGMTKVLFITANPNSAEGSFGMAVGEAFIEAYKNEHPQDEVVTIDLFNTTVPAIDADVFAAWGKFAAGEGFEALTEAQQQKVAAMNTNLETFMHADRYVFVTPMWNFSYPPVVKAYLDNLAIAGKTFKYTENGPVGLLEGKKALHIQATGGVYSEGAYAAVDFGRNHLKTVLGFIGVNETEYIAVEGMNANPEKAQEIKEAAIANARELAKRF
Canonical Sequence ...
MGSSHHHHHHSSGENLYFQGMTKVLFITANPNSAEGSFGMAVGEAFIEAYKNEHPQDEVVTIDLFNTTVPAIDADVFAAWGKFAAGEGFEALTEAQQQKVAAMNTNLETFMHADRYVFVTPMWNFSYPPVVKAYLDNLAIAGKTFKYTENGPVGLLEGKKALHIQATGGVYSEGAYAAVDFGRNHLKTVLGFIGVNETEYIAVEGMNANPEKAQEIKEAAIANARELAKRF
Non polymer #2
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
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 #3
MGR
InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
SMILES: CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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