Structure of PDB 4keq Chain A Binding Site BS03

Receptor Information
>4keq Chain A (length=270) Species: 266835 (Mesorhizobium japonicum MAFF 303099) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKVYLLDGGSLVLDGYHVFWNRGPGGEVRFPVYSILIEHAEGRFLIDTG
YDYDHVMKVLPFEKPIQEKHQTIPGALGLLGLEPRDIDVVVNSHFHFDHC
GGNKYFPHAKKICHRSEVPQACNPQPFEHLGYSDLSFSAEAAEARGATAQ
LLEGTTRANSTFEGIDGDVDLARGVKLISTPGHSIGHYSLLVEFPRRKPI
LFTIDAAYTQKSLETLCQAAFHIDPVAGVNSMRKVKKLAEDHGAELMYSH
DMDNFKTYRTGTQFYGHHHH
Ligand information
Ligand ID5PN
InChIInChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3
InChIKeyPPAXBSPBIWBREI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc2C(=O)OCc2c1O
ACDLabs 12.01O=C1OCc2c1cnc(c2O)C
OpenEye OEToolkits 1.7.6Cc1c(c2c(cn1)C(=O)OC2)O
FormulaC8 H7 N O3
Name7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one;
5-Pyridoxolactone
ChEMBL
DrugBank
ZINCZINC000000896001
PDB chain4keq Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4keq Structure of 4-pyridoxolactonase from Mesorhizobium loti.
Resolution2.279 Å
Binding residue
(original residue number in PDB)		E65 H98 F99 L132 G133 F223
Binding residue
(residue number reindexed from 1)		E63 H96 F97 L130 G131 F221
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=3.82,Ki=150uM
Enzymatic activity
Enzyme Commision number 3.1.1.27: 4-pyridoxolactonase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047585 4-pyridoxolactonase activity
Biological Process
GO:0042820 vitamin B6 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4keq, PDBe:4keq, PDBj:4keq
PDBsum4keq
PubMed24699732
UniProtQ988B9|PDLA_RHILO 4-pyridoxolactonase (Gene Name=mlr6805)

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