Structure of PDB 4ng3 Chain B Binding Site BS02

Receptor Information
>4ng3 Chain B (length=335) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLRLIATEEAVTFQPVVDALRAHSRTDDASLDMILVRDVYGDEPARPAMI
GRLSDVTGERLAEMDSNGVDMHLLSLTAPGVQMFDAETGTRLARIANDLM
AQTVAANPTRFAGLGTFAPQDPASAAREIERVATQLRLNGLVINSHTNDL
YYDDPFFHPVFEAIEASGLALYIHPRAPSKQIDRAFRDYGMNSAIWGYGI
ETSTNAVRMILSGLFDRFPRLKIVLGHMGEAIPFWLWRLDYMHGNATTFG
GAPKLKLKPSEYFRRNFAITTSGVESHAALRYSIEVLGPENVMWAIDYPY
QPMAPAVQFIRTAPIPEDVKAMVAGGNAARIFRIT
Ligand information
Ligand ID1DF
InChIInChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
InChIKeyAEDVAGWYAKIOIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O
CACTVS 3.385COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O
FormulaC8 H7 N O6
Name4-hydroxy-3-methoxy-5-nitrobenzoic acid
ChEMBL
DrugBank
ZINCZINC000037011453
PDB chain4ng3 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ng3 Crystal structure of 5-carboxyvanillate decarboxylase from Sphingomonas paucimobilis complexed with 4-Hydroxy-3-methoxy-5-nitrobenzoic acid
Resolution1.751 Å
Binding residue
(original residue number in PDB)		R45 A77 H173 Y197 H226 D296 Y299
Binding residue
(residue number reindexed from 1)		R46 A78 H174 Y198 H227 D297 Y300
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ng3, PDBe:4ng3, PDBj:4ng3
PDBsum4ng3
PubMed
UniProtQ8RJ47

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