Structure of PDB 2n7b Chain A Binding Site BS02

Receptor Information
>2n7b Chain A (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEGDRQYGDGYLLQVQELVTVQEGLSVHVPCSFSYPQDGWTDSDPVHGYW
FRAGDRPYQDAPVATNNPDREVQAETQGRFQLLGDIWSNDCSLSIRDARK
RDKGSYFFRLERGSMKWSYKSQLNYKTKQLSVFVTALTHGSLVPR
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 chain2n7b Chain B 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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PDB2n7b Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8.
ResolutionN/A
Binding residue
(original residue number in PDB)		Y7 Y11 Y58 R109 K116 W117 S118 Q122
Binding residue
(residue number reindexed from 1)		Y7 Y11 Y58 R109 K116 W117 S118 Q122
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.55,Kd=279uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2n7b, PDBe:2n7b, PDBj:2n7b
PDBsum2n7b
PubMed27357658
UniProtQ9NYZ4|SIGL8_HUMAN Sialic acid-binding Ig-like lectin 8 (Gene Name=SIGLEC8)

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