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Structure of PDB 6vt2 Chain E Binding Site BS02

Receptor Information
>6vt2 Chain E (length=409) Species: 888807 (Streptococcus sanguinis SK1 = NCTC 7863) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDTTPPTITLPQEVIAYRGEEFEFFVETTDDSGRVNRVIVRNIEGADNST
YLDPNWIRYSTDNLSVPGNATPANPLRTRVYGIVPINHGVGPGDRYTKYV
RAEDAAGNITALVDKQSERFVLVIRPQTEKYTPQVPTLTYVQNANSLTQT
DKDAVIAAVKSANPNLPATSTYSVSENGTVTITYPDGSTDTIAAAQTVDT
DRVAPVFVDEGRDYIFYRGEEGTAELHFYDNSGKITNVNFAGDLAASSTY
NTLLGLGFTFNTPNINNPNNATEQNPLVTTIRGTIPKSLPAGPGGKYTFK
VRATDASGLTSEAKIFRIVFANQTDKYTPNNPGSLTGVLNPQQLSTSEKT
AIEEKVRAANTGNLPNNVQYVVNNDGSVTVIYPDDTPASRSRDTITADRT
VQDLRPRNS
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain6vt2 Chain D Residue 3 [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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PDB6vt2 Tandem sialoglycan-binding modules in a Streptococcus sanguinis serine-rich repeat adhesin create target dependent avidity effects.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		D304 G344 D345 R346 Y347 T348 K349
Binding residue
(residue number reindexed from 1)		D53 G93 D94 R95 Y96 T97 K98
Annotation score4
External links

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