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Receptor Information

>7nf3 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]

QPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLF
NNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKM
LSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQT
YGMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKEG
RSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTN
DLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNRI
TYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPF
ESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYMIHRLVLVG
DDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRG
GKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSHH

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

7nf3 Chain A Residue 603 [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	7nf3 Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production.
Resolution	1.1 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)	T150 N165 S167 I168 A169 R170 Q187 H188 S220 S221 M222 P223 I324 K388
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:7nf3, PDBe:7nf3, PDBj:7nf3
PDBsum	7nf3
PubMed	34489427
UniProt	A2QHE5\|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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Structure of PDB 7nf3 Chain A Binding Site BS01