Structure of PDB 4np2 Chain A Binding Site BS01

Receptor Information
>4np2 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 ID2L1
InChIInChI=1S/C14H17N3/c1-11-14(16-10-15-11)9-17-7-6-12-4-2-3-5-13(12)8-17/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyYMDNLKUYUOOVMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc[nH]c1CN2CCc3ccccc3C2
OpenEye OEToolkits 1.7.6Cc1c([nH]cn1)CN2CCc3ccccc3C2
ACDLabs 12.01n1c(c(nc1)CN3Cc2c(cccc2)CC3)C
FormulaC14 H17 N3
Name2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
ChEMBLCHEMBL3237626
DrugBank
ZINCZINC000000216852
PDB chain4np2 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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PDB4np2 Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N29 E41 R82 R155
Binding residue
(residue number reindexed from 1)		N6 E18 R59 R132
Annotation score1
Binding affinityMOAD: Kd=5.5mM
PDBbind-CN: -logKd/Ki=2.26,Kd=5.5mM
BindingDB: Kd=5500000nM
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:4np2, PDBe:4np2, PDBj:4np2
PDBsum4np2
PubMed24606063
UniProtP15379|CD44_MOUSE CD44 antigen (Gene Name=Cd44)

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