Structure of PDB 4mrf Chain A Binding Site BS01

Receptor Information

>4mrf 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

2CK

InChI

InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

InChIKey

UWYZHKAOTLEWKK-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1ccc2c(c1)CNCC2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCNC2
CACTVS 3.385	C1Cc2ccccc2CN1

Formula

C9 H11 N

Name

1,2,3,4-tetrahydroisoquinoline

PDB chain

4mrf Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	4mrf Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
Resolution	1.55 Å
Binding residue (original residue number in PDB)	N29 V30 V153 N154 R155
Binding residue (residue number reindexed from 1)	N6 V7 V130 N131 R132
Annotation score	1
Binding affinity	MOAD: Kd=11.2mM PDBbind-CN: -logKd/Ki=1.95,Kd=11.2mM BindingDB: Kd=11200000nM

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

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

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

[Back to BioLiP]