2024-02-17_00000312|ligand|8W0L

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor and CoA; X-ray diffraction 2.75Å
Protein #1 686 residues (97% resolved)

MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK

MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK
Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #3 COA

InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
Non polymer #4 PGE

InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

C(COCCOCCO)O
Non polymer #5 YHT

InChI=1S/C13H16N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

C#CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
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Reference