2024-02-17_00000309|ligand|8W0D

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with an isopropyl AMP ester inhibitor; X-ray diffraction 2.70Å
Protein #1 686 residues (97% resolved)

MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK

MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK
Non polymer #2 CL

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

[Cl-]
Non polymer #3 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #4 YHQ

InChI=1S/C13H20N5O7P/c1-6(2)25-26(21,22)23-3-7-9(19)10(20)13(24-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13,19-20H,3H2,1-2H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

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