Structure of PDB 3aib Chain E Binding Site BS01

Receptor Information
>3aib Chain E (length=844) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFAQYNQVYSTDAANFEHVDHYLTAESWYRPKYILKDGKTWTQSTEKDFR
PLLMTWWPDQETQRQYVNYMNAQLGIHQTYNTATSPLQLNLAAQTIQTKI
EEKITAEKNTNWLRQTISAFVKTQSAWNSDSEKPFDDHLQKGALLYSNNS
KLTSQANSNYRILNRTPTNQTGKKDPRYTADRTIGGYEFLLANDVDNSNP
VVQAEQLNWLHFLMNFGNIYANDPDANFDSIRVDAVDNVDADLLQIAGDY
LKAAKGIHKNDKAANDHLSILEAWSYNDTPYLHDDGDNMINMDNRLRLSL
LYSLAKPLNQRSGMNPLITNSLVNRTDDNAETAAVPSYSFIRAHDSEVQD
LIRDIIKAEINPNVVGYSFTMEEIKKAFEIYNKDLLATEKKYTHYNTALS
YALLLTNKSSVPRVYYGDMFTDDGQYMAHKTINYEAIETLLKARIKYVSG
GQAMRNQQVGNSEIITSVRYGKGALKATDTGDRITRTSGVVVIEGNNPSL
RLKASDRVVVNMGAAHKNQAYRPLLLTTDNGIKAYHSDQEAAGLVRYTND
RGELIFTAADIKGYANPQVSGYLGVWVPVGAAADQDVRVAASTAPSTDGK
SVHQNAALDSRVMFEGFSNFQAFATKKEEYTNVVIAKNVDKFAEWGVTDF
EMAPQYVSSTDGSFLDSVIQNGYAFTDRYDLGISKPNKYGTADDLVKAIK
ALHSKGIKVMADWVPDQMYALPEKEVVTATRVDKYGTPVAGSQIKNTLYV
VDGKSSGKDQQAKYGGAFLEELQAKYPELFARKQISTGVPMDPSVKIKQW
SAKYFNGTNILGRGAGYVLKDQATNTYFSLVSDNTFLPKSLVNP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3aib Chain E Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aib Crystal structure of glucansucrase from the dental caries pathogen Streptococcus mutans.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		E431 D437 N481 D959
Binding residue
(residue number reindexed from 1)		E188 D194 N238 D716
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:3aib, PDBe:3aib, PDBj:3aib
PDBsum3aib
PubMed21354427
UniProtP13470|GTFC_STRMU Glucosyltransferase-SI (Gene Name=gtfC)

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