Structure of PDB 4mrg Chain A Binding Site BS01

Receptor Information

>4mrg 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 ID

24W

InChI

InChI=1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2

InChIKey

ZSHCQIHYOFRGNI-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)N)CCNC2
CACTVS 3.385	Nc1cccc2CNCCc12
ACDLabs 12.01	c12cccc(c1CCNC2)N

Formula

C9 H12 N2

Name

1,2,3,4-tetrahydroisoquinolin-5-amine

PDB chain

4mrg 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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Structure summary

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PDB	4mrg Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
Resolution	1.69 Å
Binding residue (original residue number in PDB)	N29 V30 E41 N154 R155
Binding residue (residue number reindexed from 1)	N6 V7 E18 N131 R132
Annotation score	1
Binding affinity	MOAD: Kd=1.1mM PDBbind-CN: -logKd/Ki=2.96,Kd=1.1mM BindingDB: Kd=1100000nM

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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Cellular Component

External links

PDB	RCSB:4mrg, PDBe:4mrg, PDBj:4mrg
PDBsum	4mrg
PubMed	24606063
UniProt	P15379\|CD44_MOUSE CD44 antigen (Gene Name=Cd44)

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