Structure of PDB 5x1j Chain A Binding Site BS01

Receptor Information
>5x1j Chain A (length=455) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTNLEQVLAAGGNTVEMLRNSQIGAYVYPVVAPEFSNWRTEQWAWRNSA
VLFDQTHHMVDLYIRGKDALKLLSDTMINSPKGWEPNKAKQYVPVTPYGH
VIGDGIIFYLAEEEFVYVGRAPAANWLMYHAQTGGYNVDIVHDDRSPSRP
MGKPVQRISWRFQIQGPKAWDVIEKLHGGTLEKLKFFNMAEMNIAGMKIR
TLRHGMAGAPGLEIWGPYETQEKARNAILEAGKEFGLIPVGSRAYPSNTL
ESGWIPSPLPAIYTGDKLKAYREWLPANSYEASGAIGGSFVSSNIEDYYV
NPYEIGYGPFVKFDHDFIGRDALEAIDPATQRKKVTLAWNGDDMAKIYAS
LFDTEADAHYKFFDLPLANYANTNADAVLDAAGNVVGMSMFTGYSYNEKR
ALSLATIDHEIPVGTELTVLWGEENGGTRKTTVEPHKQMAVRAVVSPVPY
SVTAR
Ligand information
Ligand IDVNL
InChIInChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
InChIKeyWKOLLVMJNQIZCI-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 12.01[O-]C(=O)c1cc(OC)c(O)cc1
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)C(=O)[O-]
CACTVS 3.370COc1cc(ccc1O)C([O-])=O
FormulaC8 H7 O4
Name4-HYDROXY-3-METHOXYBENZOATE;
vanillate
ChEMBL
DrugBankDB02130
ZINC
PDB chain5x1j Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5x1j The crystal structure of a new O-demethylase from Sphingobium sp. strain SYK-6
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y31 H60 M61 R122 Y247 W256 P258
Binding residue
(residue number reindexed from 1)		Y29 H58 M59 R120 Y245 W254 P256
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.341: vanillate/3-O-methylgallate O-demethylase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0046274 lignin catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5x1j, PDBe:5x1j, PDBj:5x1j
PDBsum5x1j
PubMed28429420
UniProtG2IQS7|LIGM_SPHSK Vanillate/3-O-methylgallate O-demethylase (Gene Name=ligM)

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