Structure of PDB 2p3k Chain A Binding Site BS01

Receptor Information
>2p3k Chain A (length=161) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLDGPYQPTTFNPPVDYWMLLAPTAAGVVVEGTNNTDRWLATILVEPNVT
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 chain2p3k 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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PDB2p3k Effects on sialic acid recognition of amino acid mutations in the carbohydrate-binding cleft of the rotavirus spike protein
Resolution1.56 Å
Binding residue
(original residue number in PDB)		R101 Y155 Y188 Y189 S190
Binding residue
(residue number reindexed from 1)		R38 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:2p3k, PDBe:2p3k, PDBj:2p3k
PDBsum2p3k
PubMed18974199
UniProtP12473|VP4_ROTRH Outer capsid protein VP4

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