Structure of PDB 4mrd Chain A Binding Site BS01

Receptor Information

>4mrd Chain A (length=149) Species: 10090 (Mus musculus)

QIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLAL
SKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCF
NASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI

Ligand information

• Ligand ID: BDP
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-QIUUJYRFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.7.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.370: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(O)C(O)C1O
  CACTVS 3.370: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
• Formula: C6 H10 O7
• Name: beta-D-glucopyranuronic acid;
  beta-D-glucuronic acid;
  D-glucuronic acid;
  glucuronic acid
• ChEMBL: CHEMBL1159524
• DrugBank: DB03156
• ZINC: ZINC000004097543
• PDB chain: 4mrd Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mrd Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): Y83 I100 A102
• Binding residue (residue number reindexed from 1): Y59 I76 A78
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=3.37,Kd=428uM

Gene Ontology

Molecular Function

• GO:0005540 hyaluronic acid binding

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0016020 membrane

External links

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