2024-06-01_00000068|medium|8OZ5

Cryo-EM structure of Phthaloyl-CoA decarboxylase (Pcd) bound with substrate analog/inhibitor, 2-CN-benzoyl-CoA; Electron microscopy 2.04Å
Protein #1 514 residues (100% resolved)

ERVGEKDLRAALEWFRSKGYLVETNKEVNPDLEITGLQKIFDGSLPMLFNNVKDMPHARAITNLFGDIRVVEELFGWENSLDRVKKVARAIDHPLKPVIIGQDEAPVQEEVLTTDLDVNKWLTAIRHTPLETEMTIGSGISCVVGPYFDGGSHIGYNRMNFRWGNVGTFQISPGSHMWQVMTEHYKDDEPIPLTMCFGVPPSCTYVAGAGFDYAILPKGCDEIGIAGAIQGSPVRLVKCRTIDAYTLADAEYVLEGYLHPRDKRYETAESEAADIQGRFHFHPEWAGYMGKAYKAPTFHVTAITMRRRESKPIIFPLGVHTADDANIDTSVRESAIFALCERLQPGIVQNVHIPYCMTDWGGCIIQVKKRNQIEEGWQRNFLAAILACSQGMRLAIAVSEDVDIYSMDDIMWCLTTRVNPQTDILNPLPGGRGQTFMPAERMTSGDKQWTASNTQFEGGMGIDATVPYGYESDFHRPVYGVDLVKPENFFDAKDIDKMKSRMAGWVLSLARTGR

ERVGEKDLRAALEWFRSKGYLVETNKEVNPDLEITGLQKIFDGSLPMLFNNVKDMPHARAITNLFGDIRVVEELFGWENSLDRVKKVARAIDHPLKPVIIGQDEAPVQEEVLTTDLDVNKWLTAIRHTPLETEMTIGSGISCVVGPYFDGGSHIGYNRMNFRWGNVGTFQISPGSHMWQVMTEHYKDDEPIPLTMCFGVPPSCTYVAGAGFDYAILPKGCDEIGIAGAIQGSPVRLVKCRTIDAYTLADAEYVLEGYLHPRDKRYETAESEAADIQGRFHFHPEWAGYMGKAYKAPTFHVTAITMRRRESKPIIFPLGVHTADDANIDTSVRESAIFALCERLQPGIVQNVHIPYCMTDWGGCIIQVKKRNQIEEGWQRNFLAAILACSQGMRLAIAVSEDVDIYSMDDIMWCLTTRVNPQTDILNPLPGGRGQTFMPAERMTSGDKQWTASNTQFEGGMGIDATVPYGYESDFHRPVYGVDLVKPENFFDAKDIDKMKSRMAGWVLSLARTGR
Non polymer #2 BYN

InChI=1S/C22H31N4O10P/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(29)26(16)17-19(23-21(32)24-20(17)31)25(11)7-12(27)18(30)13(28)8-36-37(33,34)35/h5,12-14,18,27-30H,6-8H2,1-4H3,(H2,33,34,35)(H2,23,24,31,32)/t12-,13+,14+,18-/m0/s1

Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)O)(C)C
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #4 FE

InChI=1S/Fe/q+3

[Fe+3]
Non polymer #5 K

InChI=1S/K/q+1

[K+]
Non polymer #6 WC8

InChI=1S/C29H39N8O17P3S/c1-29(2,23(40)26(41)33-8-7-19(38)32-9-10-58-28(42)17-6-4-3-5-16(17)11-30)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(31)34-14-35-25(20)37/h3-6,14-15,18,21-23,27,39-40H,7-10,12-13H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18-,21-,22+,23+,27-/m1/s1

CC(C)(COP(=O)(O)OP(=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)NCCSC(=O)c4ccccc4C#N)O
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Reference