Structure of PDB 5jq1 Chain B Binding Site BS03

Receptor Information
>5jq1 Chain B (length=129) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CCPVNWVEHERSCYWFSRSGKAWADADNYCRLEDAHLVVVTSWEEQKFVQ
HHIGPVNTWMGLHDQNGPWKWVDGTDYETGFKNWRPEQPDDWYGHGLGGG
EDCAHFTDDGRWNDDVCQRPYRWVCETEL
Ligand information
Ligand IDZPF
InChIInChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1
InChIKeyHXIYAFJXGOVJDG-HXLXBVJFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[C]2(CO)CO[CH]1O2
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2
ACDLabs 12.01C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O
OpenEye OEToolkits 2.0.4CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(CO[C@H]1O2)CO)O)O
OpenEye OEToolkits 2.0.4CC(=O)NC1C(C(C2(COC1O2)CO)O)O
FormulaC9 H15 N O6
NameN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5jq1 Chain B Residue 1003 [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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PDB5jq1 Efficient Liver Targeting by Polyvalent Display of a Compact Ligand for the Asialoglycoprotein Receptor.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Q239 D241 E252 N264
Binding residue
(residue number reindexed from 1)		Q88 D90 E101 N113
Annotation score1
Binding affinityBindingDB: Kd=7180nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5jq1, PDBe:5jq1, PDBj:5jq1
PDBsum5jq1
PubMed28230359
UniProtP07306|ASGR1_HUMAN Asialoglycoprotein receptor 1 (Gene Name=ASGR1)

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