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Receptor Information

>8oeh Chain A (length=500) 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
SASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQTY
GMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKEGR
SDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTND
LYVPATCEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNRIT
YRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPFE
SQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVGD
DIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRGG
KVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSNHHHH

Ligand ID

4LU

InChI

InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p+1/t13-,14+,18-/m0/s1

InChIKey

KOUJZPGFPGLHCZ-IYOUNJFTSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc2c3c(c1C)C(CC=[N+]3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)(C)C
CACTVS 3.385	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N+]4=CCC(C)(C)c(c1C)c24
OpenEye OEToolkits 1.9.2	Cc1cc2c3c(c1C)C(CC=[N+]3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)(C)C
CACTVS 3.385	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(C(=O)NC(=O)N3)[N+]4=CCC(C)(C)c(c1C)c24
ACDLabs 12.01	c1c3c4c(c(c1C)C)C(C)(CC=[N+]4C2=C(NC(NC2=O)=O)N3CC(C(C(O)COP(O)(O)=O)O)O)C

Formula

C22 H30 N4 O9 P

Name

1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol;
prenylated-FMN iminium form

PDB chain

8oeh Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8oeh Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin
Resolution	1.77 Å
Binding residue (original residue number in PDB)	T153 N168 S170 I171 A172 R173 Q190 H191 S223 S224 M225 P226 I327 K391
Binding residue (residue number reindexed from 1)	T149 N164 S166 I167 A168 R169 Q186 H187 S219 S220 M221 P222 I323 K387
Annotation score	1

Enzyme Commision number

4.1.1.102: phenacrylate decarboxylase.

	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

PDB	RCSB:8oeh, PDBe:8oeh, PDBj:8oeh
PDBsum	8oeh
PubMed
UniProt	A2QHE5\|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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Structure of PDB 8oeh Chain A Binding Site BS01