Structure of PDB 8uf5 Chain A Binding Site BS02

Receptor Information
>8uf5 Chain A (length=839) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKIVTTRSNLYKKYNQVYDRSAQSFEHVDHYLTAESWYRPKYILKDGKTW
TQSTEKDFRPLLMTWWPSQETQRQYVNYMNAQLGINKTYDDTSNQLQLNI
AAATIQAKIEAKITTLKNTDWLRQTISAFVKTQSAWNSDSEKPFDDHLQN
GAVLYDNEGKLTPYANSNYRILNRTPTNQTGKKDPRYTADNTIGGYEFLL
ANDVDNSNPVVQAEQLNWLHFLMNFGNIYANDPDANFDSIRVDAVDNVDA
DLLQIAGDYLKAAKGIHKNDKAANDHLSILEAWSDNDTPYLHDDGDNMIN
MDNKLRLSLLFSLAKPLNQRSGMNPLITNSLVNRTDDNAETAAVPSYSFI
RAHDSEVQDLIRDIIKAEINPNVVGYSFTMEEIKKAFEIYNKDLLATEKK
YTHYNTALSYALLLTNKSSVPRVYYGDMFTDDGQYMAHKTINYEAIETLL
KARIKYVSGGQAMRNQQVGNSEIITSVRYGKGALKATDTGDRTTRTSGVA
VIEGNNPSLRLKASDRVVVNMGAAHKNQAYRPLLLTTDNGIKAYHSDQEA
AGLVRYTNDRGELIFTAADIKGYANPQVSGYLGVWVPVGAAADQDVRVAA
STAPSTDGKSVHQNAALDSRVMFEGFSNFQAFATKKEEYTNVVIAKNVDK
FAEWGVTDFEMAPQYVSSTDGSFLDSVIQNGYAFTDRYDLGISKPNKYGT
ADDLVKAIKALHSKGIKVMADWVPDQMYAFPEKEVVTATRVDKFGKPVEG
SQIKSVLYVADSKSSGKDQQAKYGGAFLEELQAKYPELFARKQISTGVPM
DPSVKIKQWSAKYFNGTNILGRGAGYVLKDQATNTYFNI
Ligand information
Ligand IDWIJ
InChIInChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)
InChIKeyBTTXJIMSRRTAQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+]([O-])=O
ACDLabs 12.01NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc2s1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N)NC(=O)c2cc3cc(ccc3s2)[N+](=O)[O-]
FormulaC16 H11 N3 O4 S
NameN-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
ChEMBLCHEMBL4467914
DrugBank
ZINC
PDB chain8uf5 Chain A Residue 1102 [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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PDB8uf5 Structure-Based Discovery of Small Molecule Inhibitors of Cariogenic Virulence.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A452 N455
Binding residue
(residue number reindexed from 1)		A244 N247
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8uf5, PDBe:8uf5, PDBj:8uf5
PDBsum8uf5
PubMed28729722
UniProtP08987|GTFB_STRMU Glucosyltransferase-I (Gene Name=gtfB)

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