Structure of PDB 8p02 Chain B Binding Site BS02

Receptor Information
>8p02 Chain B (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 chain8p02 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8p02 Cryo-EM structure of Phthaloyl-CoA decarboxylase (Pcd) bound with product, benzoyl-CoA
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G150 H166 Y169 N170 R171 Q183 S185 H189 A220 A222 G223 Y226 L330 D337
Binding residue
(residue number reindexed from 1)		G137 H153 Y156 N157 R158 Q170 S172 H176 A207 A209 G210 Y213 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8p02, PDBe:8p02, PDBj:8p02
PDBsum8p02
PubMed
UniProtA0A193DUB4

[Back to BioLiP]