Structure of PDB 8oz5 Chain D Binding Site BS01

Receptor Information
>8oz5 Chain D (length=514) Species: 96773 (Thauera chlorobenzoica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERVGEKDLRAALEWFRSKGYLVETNKEVNPDLEITGLQKIFDGSLPMLFN
NVKDMPHARAITNLFGDIRVVEELFGWENSLDRVKKVARAIDHPLKPVII
GQDEAPVQEEVLTTDLDVNKWLTAIRHTPLETEMTIGSGISCVVGPYFDG
GSHIGYNRMNFRWGNVGTFQISPGSHMWQVMTEHYKDDEPIPLTMCFGVP
PSCTYVAGAGFDYAILPKGCDEIGIAGAIQGSPVRLVKCRTIDAYTLADA
EYVLEGYLHPRDKRYETAESEAADIQGRFHFHPEWAGYMGKAYKAPTFHV
TAITMRRRESKPIIFPLGVHTADDANIDTSVRESAIFALCERLQPGIVQN
VHIPYCMTDWGGCIIQVKKRNQIEEGWQRNFLAAILACSQGMRLAIAVSE
DVDIYSMDDIMWCLTTRVNPQTDILNPLPGGRGQTFMPAERMTSGDKQWT
ASNTQFEGGMGIDATVPYGYESDFHRPVYGVDLVKPENFFDAKDIDKMKS
RMAGWVLSLARTGR
Ligand information
Ligand IDBYN
InChIInChI=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
InChIKeyBDNVCRCOZIAGID-LWGWVAHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)O)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
OpenEye OEToolkits 2.0.6Cc1cc2c3c(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
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
FormulaC22 H31 N4 O10 P
Namehydroxylated prenyl-FMN
ChEMBL
DrugBank
ZINC
PDB chain8oz5 Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8oz5 Cryo-EM structure of Phthaloyl-CoA decarboxylase (Pcd) bound with substrate analog/inhibitor, 2-CN-benzoyl-CoA
Resolution2.04 Å
Binding residue
(original residue number in PDB)		G150 H166 Y169 R171 Q183 S185 S188 H189 A220 A222 G223 Y226 E235 L330 D337
Binding residue
(residue number reindexed from 1)		G137 H153 Y156 R158 Q170 S172 S175 H176 A207 A209 G210 Y213 E222 L317 D324
Annotation score1
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
Biological Process
GO:0033494 ferulate metabolic process
GO:0046281 cinnamic acid catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8oz5, PDBe:8oz5, PDBj:8oz5
PDBsum8oz5
PubMed
UniProtA0A193DUB4

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