Structure of PDB 8oed Chain A Binding Site BS01

Receptor Information
>8oed Chain A (length=498) Species: 425011 (Aspergillus niger CBS 513.88) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLFN
NLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKML
SASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKCDGGKYIQTY
GMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKEGR
SDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTND
LYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFCGDTHLGAKYKVNRIT
YRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPFE
SQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVGD
DIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRGG
KVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSNHH
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 chain8oed Chain A 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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PDB8oed Aspergillus niger ferulic acid decarboxylase (Fdc) T40C-S315C (DB1) variant in complex with prenylated flavin hydroxylated at the C1 prime position
Resolution1.37 Å
Binding residue
(original residue number in PDB)		T153 N168 S170 I171 A172 R173 Q190 H191 S223 S224 M225 P226 T323 I327 K391
Binding residue
(residue number reindexed from 1)		T149 N164 S166 I167 A168 R169 Q186 H187 S219 S220 M221 P222 T319 I323 K387
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.102: phenacrylate decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0009074 aromatic amino acid family catabolic process
GO:0018966 styrene metabolic 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:8oed, PDBe:8oed, PDBj:8oed
PDBsum8oed
PubMed
UniProtA2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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