Structure of PDB 4ni8 Chain F Binding Site BS02

Receptor Information

>4ni8 Chain F (length=335) Species: 13689 (Sphingomonas paucimobilis)

SLRLIATEEAVTFQPVVDALRAHSRTDDASLDMILVRDVYGDEPARPAMI
GRLSDVTGERLAEMDSNGVDMHLLSLTAPGVQMFDAETGTRLARIANDLM
AQTVAANPTRFAGLGTFAPQDPASAAREIERVATQLRLNGLVINSHTNDL
YYDDPFFHPVFEAIEASGLALYIHPRAPSKQIDRAFRDYGMNSAIWGYGI
ETSTNAVRMILSGLFDRFPRLKIVLGHMGEAIPFWLWRLDYMHGNATTFG
GAPKLKLKPSEYFRRNFAITTSGVESHAALRYSIEVLGPENVMWAIDYPY
QPMAPAVQFIRTAPIPEDVKAMVAGGNAARIFRIT

Ligand information

• Ligand ID: 1WB
• InChI: InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: POSMIIJADZKUPL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: COc1cc(cc(c1)C(=O)O)C(=O)O
  CACTVS 3.385: COc1cc(cc(c1)C(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)c1cc(OC)cc(C(=O)O)c1
• Formula: C9 H8 O5
• Name: 5-methoxybenzene-1,3-dicarboxylic acid
• ZINC: ZINC000005018347
• PDB chain: 4ni8 Chain F Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ni8 Crystal structure of 5-carboxyvanillate decarboxylase LigW from Sphingomonas paucimobilis complexed with Mn and 5-methoxyisophtalic acid
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): L34 R45 H173 Y197 H226 D296 Y299
• Binding residue (residue number reindexed from 1): L35 R46 H174 Y198 H227 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:4ni8, PDBe:4ni8, PDBj:4ni8
• PDBsum: 4ni8
• UniProt: Q8RJ47