Structure of PDB 2p3j Chain A Binding Site BS01

Receptor Information
>2p3j Chain A (length=161) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLDGPYQPTTFNPPVDYWMLLAPTAAGVVVEGTNNTDAWLATILVEPNVT
SETRSYTLFGTQEQITIANASQTQWKFIDVVKTTQNGSYSQYGPLQSTPK
LYAVMKHNGKIYTYNGETPNVTTKYYSTTNYDSVNMTAFCDFYIIPREEE
STCTEYINNGL
Ligand information
Ligand IDMNA
InChIInChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7+,8+,9+,10+,12+/m0/s1
InChIKeyNJRVVFURCKKXOD-MIDKXNQYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(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)OC)O
CACTVS 3.341CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
ACDLabs 10.04O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)O
FormulaC12 H21 N O9
Name2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid;
2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
ChEMBLCHEMBL1213636
DrugBank
ZINCZINC000005884114
PDB chain2p3j Chain A Residue 1000 [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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PDB2p3j Effects on sialic acid recognition of amino acid mutations in the carbohydrate-binding cleft of the rotavirus spike protein
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y155 Y188 Y189 S190
Binding residue
(residue number reindexed from 1)		Y92 Y125 Y126 S127
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0019058 viral life cycle
Cellular Component
GO:0019028 viral capsid

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Biological Process
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Cellular Component
External links
PDB RCSB:2p3j, PDBe:2p3j, PDBj:2p3j
PDBsum2p3j
PubMed18974199
UniProtP12473|VP4_ROTRH Outer capsid protein VP4

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