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Receptor Information

>4zad Chain B (length=510) Species: 42374 (Candida dubliniensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LNPALKFRDFIQVLKNEGDLIEIDTEVDPNLEVGAITRKAYENKLAAPLF
NNLKQDPENIDPKNLFRILGCPGGLRGFGNDHARIALHLGLDSQTPMKEI
IDFLVANRNPKKYIPPVLVPNDQSPHKKHHLTKEQIDLTKLPVPLLHHGD
GGKFIQTYGMWVLQTPDKSWTNWSIARGMVHDSKSITGLVINPQHVKQVS
DAWVAAGKGDKIPFALCFGVPPAAILVSSMPIPDGATEAEYIGGLCNQAV
PVVKCETNDLEVPADCEMVFEGYLDRDTLVREGPFGEMHGYCFPKDHHTQ
PLYRVNHISYRDQAIMPISNPGLCTDETHTLIGGLVSAETKYLISQHPVL
SKIVEDVFTPYEAQALWLAVKINTHELVKLKTNAKELSNLVGDFLFRSKE
CYKVCSILHEIILVGDDIDIFDFKQLIWAYTTRHTPVQDQLYFDDVKPFA
LAPFASQGPLIKTRQGGKCVTTCIFPKQFTDPDFEFVTCNFNGYPEEVNK
ISQNWDKYYK

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

4zad Chain B 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	4zad New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Resolution	2.46 Å
Binding residue (original residue number in PDB)	T159 N174 S176 I177 R179 Q196 H197 S231 M232 P233 S321 I334 K404
Binding residue (residue number reindexed from 1)	T157 N172 S174 I175 R177 Q194 H195 S229 M230 P231 S319 I332 K403
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:4zad, PDBe:4zad, PDBj:4zad
PDBsum	4zad
PubMed	26083754
UniProt	B9WJ66\|FDC1_CANDC Ferulic acid decarboxylase 1 (Gene Name=FDC1)

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Structure of PDB 4zad Chain B Binding Site BS02