Structure of PDB 3aib Chain A Binding Site BS01

Receptor Information
>3aib Chain A (length=842) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQYNQVYSTDAANFEHVDHYLTAESWYRPKYILKDGKTWTQSTEKDFRPL
LMTWWPDQETQRQYVNYMNAQLGIHQTYNTATSPLQLNLAAQTIQTKIEE
KITAEKNTNWLRQTISAFVKTQSAWNSDSEKPFDDHLQKGALLYSNNSKL
TSQANSNYRILNRTPTNQTGKKDPRYTADRTIGGYEFLLANDVDNSNPVV
QAEQLNWLHFLMNFGNIYANDPDANFDSIRVDAVDNVDADLLQIAGDYLK
AAKGIHKNDKAANDHLSILEAWSYNDTPYLHDDGDNMINMDNRLRLSLLY
SLAKPLNQRSGMNPLITNSLVNRTDDNAETAAVPSYSFIRAHDSEVQDLI
RDIIKAEINPNVVGYSFTMEEIKKAFEIYNKDLLATEKKYTHYNTALSYA
LLLTNKSSVPRVYYGDMFTDDGQYMAHKTINYEAIETLLKARIKYVSGGQ
AMRNQQVGNSEIITSVRYGKGALKATDTGDRITRTSGVVVIEGNNPSLRL
KASDRVVVNMGAAHKNQAYRPLLLTTDNGIKAYHSDQEAAGLVRYTNDRG
ELIFTAADIKGYANPQVSGYLGVWVPVGAAADQDVRVAASTAPSTDGKSV
HQNAALDSRVMFEGFSNFQAFATKKEEYTNVVIAKNVDKFAEWGVTDFEM
APQYVSSTDGSFLDSVIQNGYAFTDRYDLGISKPNKYGTADDLVKAIKAL
HSKGIKVMADWVPDQMYALPEKEVVTATRVDKYGTPVAGSQIKNTLYVVD
GKSSGKDQQAKYGGAFLEELQAKYPELFARKQISTGVPMDPSVKIKQWSA
KYFNGTNILGRGAGYVLKDQATNTYFSLVSDNTFLPKSLVNP
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 A 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)		E186 D192 N236 D714
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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