2024-06-22_00000091|ligand|8PA2

Crystal structure of alcohol dehydrogenase/ketoreductase variant from Thermus thermophilus apo form; X-ray diffraction 2.10Å
Protein #1 264 residues (94% resolved)

MGHHHHHHMGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKPGPGAIVNVASYLGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGFIATEALLELIALSPDPERTRRDMEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGLTASFMMAGRPV

MGHHHHHHMGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKPGPGAIVNVASYLGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGFIATEALLELIALSPDPERTRRDMEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGLTASFMMAGRPV
Non polymer #2 B3P

InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
Non polymer #3 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

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
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Reference