2024-11-23_00000231|ligand|9AV4

Design and application of synthetic 17B-HSD13 substrates to drug discovery, and to reveal preserved catalytic activity of protective human variants; X-ray diffraction 2.09Å
Protein #1 315 residues (82% resolved)

MGNIILDLLLLLLTIIYSYLEALVKVFFPRKRKSVAGEIVLITGAGHGIGRWTAYEFAKQKSRLVLWDINKHGVEETAAECRKLGATVHTFVVDCGNREDIYNSVKQVKKEVGDVTILVNNAGTVYPADLLSTKDEEITKTFEINILGHFWITKALLPSMIKRNHGHIVTVASVCGHEGIPYLIPYCSSKFAAVGFHRALTLELQALGITGIKTSCLCPVFVNTGFTKNPSTRLWPILETDTVARSLIDGILTNKKMIFVPSYYNIYLILDKFLPERALAAINHLQNIQFEAVVGHKTRMKGSGHHHHHHHHHHH

MGNIILDLLLLLLTIIYSYLEALVKVFFPRKRKSVAGEIVLITGAGHGIGRWTAYEFAKQKSRLVLWDINKHGVEETAAECRKLGATVHTFVVDCGNREDIYNSVKQVKKEVGDVTILVNNAGTVYPADLLSTKDEEITKTFEINILGHFWITKALLPSMIKRNHGHIVTVASVCGHEGIPYLIPYCSSKFAAVGFHRALTLELQALGITGIKTSCLCPVFVNTGFTKNPSTRLWPILETDTVARSLIDGILTNKKMIFVPSYYNIYLILDKFLPERALAAINHLQNIQFEAVVGHKTRMKGSGHHHHHHHHHHH
Non polymer #2 A1AG4

InChI=1S/C13H8Cl2FNO4S/c14-10-4-2-8(6-11(10)15)22(20,21)17-7-1-3-9(13(18)19)12(16)5-7/h1-6,17H,(H,18,19)

c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)C(=O)O
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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