Structure of PDB 4np3 Chain A Binding Site BS01

Receptor Information
>4np3 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 ID2L2
InChIInChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)
InChIKeyIMWCZDDKZOUUNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc[nH]c1CN2CCc3cccc(N)c3C2
OpenEye OEToolkits 1.7.6Cc1c([nH]cn1)CN2CCc3cccc(c3C2)N
ACDLabs 12.01n1c(c(nc1)CN3Cc2c(cccc2N)CC3)C
FormulaC14 H18 N4
Name2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
ChEMBLCHEMBL3237627
DrugBank
ZINC
PDB chain4np3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4np3 Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		N29 V30 E41 R82 V153 N154 R155
Binding residue
(residue number reindexed from 1)		N6 V7 E18 R59 V130 N131 R132
Annotation score1
Binding affinityMOAD: Kd=0.5mM
PDBbind-CN: -logKd/Ki=3.30,Kd=0.5mM
BindingDB: Kd=500000nM
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:4np3, PDBe:4np3, PDBj:4np3
PDBsum4np3
PubMed24606063
UniProtP15379|CD44_MOUSE CD44 antigen (Gene Name=Cd44)

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