Structure of PDB 4mrh Chain A Binding Site BS01

Receptor Information
>4mrh 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 ID2CQ
InChIInChI=1S/C7H9ClN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3
InChIKeyHOFKXNBVTNUDSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1Cl)N)N
CACTVS 3.385Cc1cc(N)c(N)cc1Cl
ACDLabs 12.01Clc1cc(c(N)cc1C)N
FormulaC7 H9 Cl N2
Name4-chloro-5-methylbenzene-1,2-diamine
ChEMBLCHEMBL3237625
DrugBank
ZINCZINC000000153342
PDB chain4mrh 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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PDB4mrh Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		R33 F38 F60 V137 T138
Binding residue
(residue number reindexed from 1)		R10 F15 F37 V114 T115
Annotation score1
Binding affinityMOAD: Kd=12.6mM
PDBbind-CN: -logKd/Ki=1.90,Kd=12.6mM
BindingDB: Kd=12600000nM
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:4mrh, PDBe:4mrh, PDBj:4mrh
PDBsum4mrh
PubMed24606063
UniProtP15379|CD44_MOUSE CD44 antigen (Gene Name=Cd44)

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