Structure of PDB 6evd Chain A Binding Site BS02

Receptor Information
>6evd Chain A (length=496) Species: 425011 (Aspergillus niger CBS 513.88) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLF
NNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKM
LSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQT
YGMHIVQSPDGTWTNWSIAAAMVHDKNHLTGLVIPPQHIWQIHQMWKKEG
RSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTN
DLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNRI
TYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPF
ESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVG
DDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRG
GKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFS
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 chain6evd Chain A Residue 603 [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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PDB6evd The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		T153 N168 S170 I171 A172 A173 Q190 H191 S223 S224 M225 P226 I327 K391
Binding residue
(residue number reindexed from 1)		T150 N165 S167 I168 A169 A170 Q187 H188 S220 S221 M222 P223 I324 K388
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6evd, PDBe:6evd, PDBj:6evd
PDBsum6evd
PubMed29259125
UniProtA2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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