Structure of PDB 4mre Chain A Binding Site BS01

Receptor Information
>4mre 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 ID2C9
InChIInChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3
InChIKeyAXNUJYHFQHQZBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1c(cccc1N)C
CACTVS 3.385Cc1cccc(N)c1N
OpenEye OEToolkits 1.7.6Cc1cccc(c1N)N
FormulaC7 H10 N2
Name3-methylbenzene-1,2-diamine
ChEMBLCHEMBL3183504
DrugBank
ZINCZINC000000153100
PDB chain4mre Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mre Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		N29 V30 R155
Binding residue
(residue number reindexed from 1)		N6 V7 R132
Annotation score1
Binding affinityMOAD: Kd=6.4mM
PDBbind-CN: -logKd/Ki=2.19,Kd=6.4mM
BindingDB: Kd=6400000nM
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:4mre, PDBe:4mre, PDBj:4mre
PDBsum4mre
PubMed24606063
UniProtP15379|CD44_MOUSE CD44 antigen (Gene Name=Cd44)

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