Structure of PDB 4qrn Chain B Binding Site BS02

Receptor Information
>4qrn Chain B (length=348) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKTGGEQGYLRIATEEAFATREIIDVYLRMIRDGTADKGMVSLWGFYAQ
SPSERATQILERLLDLGERRIADMDATGIDKAILALTSPGVQPLHDLDEA
RTLATRANDTLADACQKYPDRFIGMGTVAPQDPEWSAREIHRGARELGFK
GIQINSHTQGRYLDEEFFDPIFRALVEVDQPLYIHPATSPDSMIDPMLEA
GLDGAIFGFGVETGMHLLRLITIGIFDKYPSLQIMVGHMGEALPYWLYRL
DYMHQAGVRSQRYERMKPLKKTIEGYLKSNVLVTNSGVAWEPAIKFCQQV
MGEDRVMYAMDYPYQYVADEVRAMDAMDMSAQTKKKFFQTNAEKWFKL
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 chain4qrn 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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PDB4qrn Crystal Structure of 5-Carboxyvanillate Decarboxylase from Novosphingobium Aromaticivorans
Resolution1.07 Å
Binding residue
(original residue number in PDB)		Y51 T90 H188 F212 H241 D314 Y317
Binding residue
(residue number reindexed from 1)		Y48 T87 H185 F209 H238 D311 Y314
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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Cellular Component
External links
PDB RCSB:4qrn, PDBe:4qrn, PDBj:4qrn
PDBsum4qrn
PubMed
UniProtQ2GA79

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