First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model-Assisted, Stepwise Virtual Screening
Version of Record online: 1 MAR 2011
© 2011 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 77, Issue 5, pages 373–387, May 2011
How to Cite
Jain, V., Saravanan, P., Arvind, A. and Mohan, C. G. (2011), First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model-Assisted, Stepwise Virtual Screening. Chemical Biology & Drug Design, 77: 373–387. doi: 10.1111/j.1747-0285.2011.01088.x
- Issue online: 13 APR 2011
- Version of Record online: 1 MAR 2011
- Accepted manuscript online: 1 FEB 2011 11:21AM EST
- Received 1 May 2010, revised 3 January 2011 and accepted for publication 8 January 2011
Figure S1. Chemical structures of 87 compounds in the test data set.
Figure S2. Top view of CCR3 receptor showing disulphide bridge between Cys106 (TM3) and Cys183 (ECL2).
Figure S3. Cartoon structure, showing superposition of the 3D model of CCR3 (magenta) with the X-ray crystal structure of rhodopsin (green).
Figure S4. Topology of CCR3 receptor showing residue numbers on α-helix and β-sheet, generated by PDBsum.
Figure S5. ERRAT plot of the refined CCR3 receptor homology model.
Figure S6. Ramachandran plot of the homology modeled CCR3 receptor.
Figure S7. ProSa 2003 energy curve of bovine rhodopsin (magenta) and modeled CCR3 structure (blue).
Figure S8. Multiple sequence alignment of chemokine receptors generated by ClustalW.
Figure S9. Costs difference between the HypoRefine runs and the scrambled runs.
Figure S10. Comparison of the small-compound ligand-binding modes for CXCR4 (PDB ID: 3ODU and 3OE0), bovine rhodpsin (PDB ID: 1U19), and modeled CCR3 structure.
Table S1. Experimental biological activity (IC50) and estimated activity (IC50) of test set compounds based on the best hypothesis (Hypo1).
|CBDD_1088_sm_FigS1-10-TableS1.doc||8161K||Supporting info item|
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