Structure of PDB 4l6d Chain F Binding Site BS02

Receptor Information

>4l6d Chain F (length=335) Species: 13689 (Sphingomonas paucimobilis)

SLRLIATEEAVTFQPVVDALRAHSRTDDASLDMILVRDVYGDEPARPAMI
GRLSDVTGERLAEMDSNGVDMHLLSLTAPGVQMFDAETGTRLARIANDLM
AQTVAANPTRFAGLGTFAPQDPASAAREIERVATQLRLNGLVINSHTNDL
YYDDPFFHPVFEAIEASGLALYIHPRAPSKQIDRAFRDYGMNSAIWGYGI
ETSTNAVRMILSGLFDRFPRLKIVLGHMGEAIPFWLWRLDYMHGNATTFG
GAPKLKLKPSEYFRRNFAITTSGVESHAALRYSIEVLGPENVMWAIDYPY
QPMAPAVQFIRTAPIPEDVKAMVAGGNAARIFRIT

Ligand information

• Ligand ID: VNL
• InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
• InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-M
• SMILES:
  ACDLabs 12.01: [O-]C(=O)c1cc(OC)c(O)cc1
  OpenEye OEToolkits 1.7.0: COc1cc(ccc1O)C(=O)[O-]
  CACTVS 3.370: COc1cc(ccc1O)C([O-])=O
• Formula: C8 H7 O4
• Name: 4-HYDROXY-3-METHOXYBENZOATE;
  vanillate
• DrugBank: DB02130
• PDB chain: 4l6d Chain F Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4l6d Crystal structure of 5-carboxyvanillate decarboxylase from Sphingomonas paucimobilis complexed with vanillic acid
• Resolution: 1.449 Å
• Binding residue (original residue number in PDB): R45 A77 H173 D296 Y299
• Binding residue (residue number reindexed from 1): R46 A78 H174 D297 Y300
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016829 lyase activity
• GO:0016831 carboxy-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0019748 secondary metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:4l6d, PDBe:4l6d, PDBj:4l6d
• PDBsum: 4l6d
• UniProt: Q8RJ47