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Receptor Information

>7ney Chain B (length=496) Species: 452589 (Trichoderma atroviride IMI 206040) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PPHLSFRSFVEALRQDNDLVDINEPVDPDLEAAAITRLVCETDDKAPLFN
NVIGAKDGLWRILGAPASLRSSPKERFGRLARHLALPPTASAKDILDKML
SANSIPPIEPVIVPTGPVKENSIEGENIDLEALPAPMVHQSDGGKYIQTY
GMHVIQSPDGCWTNWSIARAMVSGKRTLAGLVISPQHIRKIQDQWRAIGQ
EEIPWALAFGVPPTAIMASSMPIPDGVSEAGYVGAIAGEPIKLVKCDTNN
LYVPANSEIVLEGTLSTTKMAPEGPFGEMHGYVYPGESHPGPVYTVNKIT
YRNNAILPMSACGRLTDETQTMIGTLAAAEIRQLCQDAGLPITDAFAPFV
GQATWVALKVDTKRLRAMKTNGKAFAKRVGDVVFTQKPGFTIHRLILVGD
DIDVYDDKDVMWAFTTRCRPGTDEVFFDDVVGFQLIPYMSHGNAEAIKGG
KVVSDALLTAEYTTGKDWESADFKNSYPKSIQDKVLNSWERLGFKK

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

7ney Chain B 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	7ney Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production.
Resolution	1.74 Å
Binding residue (original residue number in PDB)	T163 N178 S180 I181 R183 Q200 H201 S233 S234 M235 P236 I337 K401
Binding residue (residue number reindexed from 1)	T149 N164 S166 I167 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:0046872	metal ion binding

	Biological Process
GO:0033494	ferulate metabolic process
GO:0046281	cinnamic acid catabolic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:7ney, PDBe:7ney, PDBj:7ney
PDBsum	7ney
PubMed	34489427
UniProt	G9NLP8

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Structure of PDB 7ney Chain B Binding Site BS01