Structure of PDB 6usc Chain B Binding Site BS04

Receptor Information
>6usc Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSLPRSCKEIKDECPSAFDGLYFLRTENGVIYQTFCDMTSGGGGWTLVAS
VHENDMRGKCTVGDRWSSQQGSKAVYPEGDGNWANYNTFGSAEAATSDDY
KNPGYYDIQAKDLGIWHVPNKSPMQHWRNSSLLRYRTDTGFLQTLGHNLF
GIYQKYPVKYGEGKCWTDNGPVIPVVYDFGDAQKTASYYSPYGQREFTAG
FVQFRVFNNERAANALCAGMRVTGCNTEHHCIGGGGYFPEASPQQCGDFS
GFDWSGYGTHVGYSSSREITEAAVLLFYR
Ligand information
Ligand IDKO2
InChIInChI=1S/C11H18O9/c1-2-3-19-11(10(17)18)9(16)7(15)6(14)8(20-11)5(13)4-12/h2,5-9,12-16H,1,3-4H2,(H,17,18)/t5-,6-,7+,8-,9+,11-/m1/s1
InChIKeyMJWRJGHIYDIAQR-RUEXUQCSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH]1O[C](OCC=C)([CH](O)[CH](O)[CH]1O)C(O)=O
CACTVS 3.341OC[C@@H](O)[C@H]1O[C@](OCC=C)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C=CCO[C@@]1([C@H]([C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0C=CCOC1(C(C(C(C(O1)C(CO)O)O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1O
FormulaC11 H18 O9
Nameprop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid;
prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulosidonic acid;
prop-2-en-1-yl D-glycero-D-talo-oct-2-ulosidonic acid;
prop-2-en-1-yl D-glycero-talo-oct-2-ulosidonic acid
ChEMBL
DrugBank
ZINCZINC000058638803
PDB chain6usc Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6usc Stereoelectronic Effects Impact Glycan Recognition.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		N260 H263 E274 W288 Y297
Binding residue
(residue number reindexed from 1)		N226 H229 E240 W254 Y263
Annotation score1
Binding affinityMOAD: ic50=0.7mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0030246 carbohydrate binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0070492 oligosaccharide binding
Biological Process
GO:0001934 positive regulation of protein phosphorylation
GO:0009624 response to nematode
GO:0046326 positive regulation of D-glucose import
GO:0070207 protein homotrimerization
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005886 plasma membrane
GO:0031526 brush border membrane
GO:0043235 receptor complex
GO:0045121 membrane raft
GO:0070062 extracellular exosome
GO:0098552 side of membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6usc, PDBe:6usc, PDBj:6usc
PDBsum6usc
PubMed31930911
UniProtQ8WWA0|ITLN1_HUMAN Intelectin-1 (Gene Name=ITLN1)

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