Structure of PDB 1xlr Chain A Binding Site BS01

Receptor Information
>1xlr Chain A (length=164) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHPALTQLRALRYSKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMI
REGFVEQNEIPEELPLLPKESRYWLREILLSADGEPWLAARTVVPVSTLS
GPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKP
LLLTELFLPASPLY
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 chain1xlr Chain A Residue 181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xlr Structural analysis of ligand binding and catalysis in chorismate lyase.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		S33 M34 T35 R76 L80 A90 P113 L114 L153 E155
Binding residue
(residue number reindexed from 1)		S33 M34 T35 R76 L80 A90 P113 L114 L153 E155
Annotation score2
Enzymatic activity
Enzyme Commision number 4.1.3.40: chorismate lyase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008813 chorismate lyase activity
GO:0016829 lyase activity
Biological Process
GO:0006744 ubiquinone biosynthetic process
GO:0042866 pyruvate biosynthetic 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:1xlr, PDBe:1xlr, PDBj:1xlr
PDBsum1xlr
PubMed16343413
UniProtP26602|UBIC_ECOLI Chorismate pyruvate-lyase (Gene Name=ubiC)

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