2024-11-09_00000233|ligand|9JHZ

3-Hydroxybutyryl-CoA dehydrogenase mutant(S117A) with acetoacetyl CoA and NAD; X-ray diffraction 2.20Å
Protein #1 291 residues (100% resolved)

AMKIGVIGAGTMGQGIAKAFAQVEGNTVALCDIKQEWAENGLAKIKKGYEKLVAKGKIPQEKADAIVAAITPGLKENLCADCDLIVEAAFEDMKVKQTTFGELDKICKPECIFASNTASLSITEIGKGLSRPLVGMHFFNPADRMKLIEVIAGCNTPAETVEKIKEISVAIGKNPVQVNEAAGFVVNRILIPMINEAAFIKMEGVSDIAGIDTAMKLGANHPMGPLELGDFIGLDICLAIMDVLYHETGDSKYRACPLIRKMVRGGNLGCKTGKGFYVYNADRTKTPVDQL

AMKIGVIGAGTMGQGIAKAFAQVEGNTVALCDIKQEWAENGLAKIKKGYEKLVAKGKIPQEKADAIVAAITPGLKENLCADCDLIVEAAFEDMKVKQTTFGELDKICKPECIFASNTASLSITEIGKGLSRPLVGMHFFNPADRMKLIEVIAGCNTPAETVEKIKEISVAIGKNPVQVNEAAGFVVNRILIPMINEAAFIKMEGVSDIAGIDTAMKLGANHPMGPLELGDFIGLDICLAIMDVLYHETGDSKYRACPLIRKMVRGGNLGCKTGKGFYVYNADRTKTPVDQL
Non polymer #2 CAA

InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1

CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)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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Reference