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Structure of PDB 4jcf Chain C Binding Site BS01

Receptor Information
>4jcf Chain C (length=256) Species: 10632 (JC polyomavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNR
DMLPCYSVARIPLPNLILMWEAVTLKTEVIGVTSLMNVHSNGQATHDNGA
GKPVQGTSFHFFSVGGEALELQGVLFNYRTKYPDGTIFPKNATVQSQVMN
TEHKAYLDKNKAYPVECWVPDPTRNENTRYFGTLTGGENVPPVLHITNTA
TTVLLDEFGVGPLCKGDNLYLSAVDVCGMFTNRSGFQQWRGLSRYFKVQL
RKRRVK
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 chain4jcf Chain F 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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PDB4jcf Progressive multifocal leukoencephalopathy-associated mutations in the JC polyomavirus capsid disrupt lactoseries tetrasaccharide c binding.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L54 K59 S60 N264 F268
Binding residue
(residue number reindexed from 1)		L30 K35 S36 N232 F236
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity
Cellular Component
GO:0019028 viral capsid

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Molecular Function
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Cellular Component
External links
PDB RCSB:4jcf, PDBe:4jcf, PDBj:4jcf
PDBsum4jcf
PubMed23760462
UniProtP03089|VP1_POVJC Major capsid protein VP1

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