2024-05-04_00000104|ligand|8OWR

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-(3-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid; X-ray diffraction 2.44Å
Protein #1 237 residues (97% resolved)

MAHHHHHHDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRPAHVAAAKIKKGASEPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDANGDVLFHARAKLERKGCDLLVVNAVGENRAFEVDHNDGWLLSADGTESALEHGSKTLMATRIVDSIAAFLKSQDG

MAHHHHHHDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRPAHVAAAKIKKGASEPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDANGDVLFHARAKLERKGCDLLVVNAVGENRAFEVDHNDGWLLSADGTESALEHGSKTLMATRIVDSIAAFLKSQDG
Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

CC(=O)[O-]
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #4 CTP

InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
Non polymer #5 W5E

InChI=1S/C22H15NO6/c24-15-3-1-2-12(8-15)13-4-6-18-16(9-13)17(21(27)22(28)29)11-23(18)14-5-7-19(25)20(26)10-14/h1-11,24-26H,(H,28,29)

c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O)C(=O)C(=O)O
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Reference