Structure of PDB 5bzs Chain A Binding Site BS01

Receptor Information
>5bzs Chain A (length=150) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLA
LSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYC
FNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
Ligand information
Ligand ID4XK
InChIInChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
InChIKeyLJEGYFBKFOMGEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc2CN(CCCOC3CCOCC3)CCc12
ACDLabs 12.01C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CCN(C2)CCCOC3CCOCC3
FormulaC17 H26 N2 O2
Name2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
ChEMBL
DrugBank
ZINCZINC000584905136
PDB chain5bzs Chain A Residue 201 [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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PDB5bzs Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N29 V30 E41 R82 R155
Binding residue
(residue number reindexed from 1)		N6 V7 E18 R59 R132
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005540 hyaluronic acid binding
Biological Process
GO:0007155 cell adhesion
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5bzs, PDBe:5bzs, PDBj:5bzs
PDBsum5bzs
PubMed
UniProtP15379|CD44_MOUSE CD44 antigen (Gene Name=Cd44)

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