Structure of PDB 1kqr Chain A Binding Site BS01

Receptor Information
>1kqr Chain A (length=160) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDGPYQPTTFNPPVDYWMLLAPTAAGVVVEGTNNTDRWLATILVEPNVTS
ETRSYTLFGTQEQITIANASQTQWKFIDVVKTTQNGSYSQYGPLQSTPKL
YAVMKHNGKIYTYNGETPNVTTKYYSTTNYDSVNMTAFCDFYIIPREEES
TCTEYINNGL
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 chain1kqr 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1kqr The Rhesus Rotavirus VP4 Sialic Acid Binding Domain has a Galectin Fold with a Novel Carbohydrate Binding Site
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R101 Y155 Y188 Y189 S190
Binding residue
(residue number reindexed from 1)		R37 Y91 Y124 Y125 S126
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0019058 viral life cycle
Cellular Component
GO:0019028 viral capsid

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1kqr, PDBe:1kqr, PDBj:1kqr
PDBsum1kqr
PubMed11867517
UniProtP12473|VP4_ROTRH Outer capsid protein VP4

[Back to BioLiP]