Structure of PDB 8fg8 Chain B Binding Site BS02

Receptor Information
>8fg8 Chain B (length=824) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKKYQVYDRSAQSFEHVDHYLTAESWYRPKYLKDGKTSTEKDFRPLLMTW
WPSQETQRQYVNYMNAQLGINKTYDDTSNQLQLNIAAATIQAKIEAKITT
LKNTDWLRQTISAFVKTQSAWNSDSEKPFDDHLQNGAVLYDNEGKLTPYA
NSNYRILNRTPTNQTGKKDPRYTADNTIGGYEFLLANDVDNSNPVVQAEQ
LNWLHFLMNFGNIYANDPDANFDSIRVDAVDNVDADLLQIAGDYLKAAKG
IHKNDKAANDHLSILEAWSDNDTPYLHDDGDNMINMDNKLRLSLLFSLAK
PLNQRSGMNPLITNSLVNRTDDNAETAAVPSYSFIRAHDSEVQDLIRDII
KAEINPNVVGYSFTMEEIKKAFEIYNKDLLATEKKYTHYNTALSYALLLT
NKSSVPRVYYGDMFTDDGQYMAHKTINYEAIETLLKARIKYVSGGQAMRN
QQVGNSEIITSVRYGKGALKATDTGDRTTRTSGVAVIEGNNPSLRLKASD
RVVVNMGAAHKNQAYRPLLLTTDNGIKAYHSDQEAAGLVRYTNDRGELIF
TAADIKGYANPQVSGYLGVWVPVGAAADQDVRVAASTAPSTDGKSVHQNA
ALDSRVMFEGFSNFQAFATKKEEYTNVVIAKNVDKFAEWGVTDFEMAPQY
VSSTDGSFLDSVIQNGYAFTDRYDLGISKPNKYGTADDLVKAIKALHSKG
IKVMADWVPDQMYAFPEKEVVTATRVDKFGKPVEGSQIKSVLYVADSKSS
GKDQQAKYGGAFLEELQAKYPELFARKQISTGVPMDPSVKIKQWSAKYFN
GTNILGRGAGYVLKDQATNTYFNI
Ligand information
Ligand IDXV5
InChIInChI=1S/C15H10O5/c16-10-7-12(18)11(17)5-8(10)6-14-15(19)9-3-1-2-4-13(9)20-14/h1-7,16-18H
InChIKeyVVYKSKJYFAOSBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c(cc1O)C=C2Oc3ccccc3C2=O
CACTVS 3.385Oc1cc(O)c(cc1O)/C=C/2Oc3ccccc3C/2=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)C(=Cc3cc(c(cc3O)O)O)O2
ACDLabs 12.01Oc1cc(/C=C2\Oc3ccccc3C2=O)c(O)cc1O
FormulaC15 H10 O5
Name(2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain8fg8 Chain B Residue 1202 [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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PDB8fg8 Hydrogel-Encapsulated Biofilm Inhibitors Abrogate the Cariogenic Activity of Streptococcus mutans .
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y404 R514
Binding residue
(residue number reindexed from 1)		Y181 R291
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.5: dextransucrase.
Gene Ontology
Molecular Function
GO:0046527 glucosyltransferase activity
Biological Process
GO:0009250 glucan biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8fg8, PDBe:8fg8, PDBj:8fg8
PDBsum8fg8
PubMed37285134
UniProtP08987|GTFB_STRMU Glucosyltransferase-I (Gene Name=gtfB)

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