Arz3

Molecular Docking
CLIC1etOSMR-EGFR, CLIC1etOSMR-EGFRvIII(A) and CLIC1etOSMR-EGFRvIII(J)

Note: Latin 'et' means 'and'.

We have computed the Molecular Docking Modeling of these 3 protein compounds. You can use this page:

- Download Top Model.
Top Model is the most probable docking pose of these 3 compounds from Molecular Mechanics point of view. Top Model is computed under usual constraints including a rigid protein to protein docking. The computation was completed in 2 steps:

First, the docking procedure was applied to CLIC1 'et' OSMR to compute the top (the highest score) docking pose of CLIC1etOSMR compound.
Second, the docking procedure was used over CLIC1etOSMR / EGFR, CLIC1etOSMR / EGFRvIII(A) and CLIC1etOSMR / EGFR(J).

You can deploy Top Models for further Molecular Dynamics Computations.

- Use Contacts tables (at the next linked pages) to find the residues / atoms involved in: the structural contacts and a perhaps signaling - between CLIC1'et'OSMR compound and EGFR / EGFRvIII(A) / EGFRvIII(J).

Results:

Docked by MEGADOCK
Num	ID	Receptor click to download	Ligand click to download	Top position click to download	Top image Receptor: CLIC1 w, OSMR w Ligand: EGFR / EGFRvIIIA / EGFRvIIIJ w
1	O00299etQ99650 - P00533	O00299etQ99650	P00533	1	Contacts
2	O00299etQ99650 - P00533vIIIA	O00299etQ99650	P00533vIIIA	1	Contacts
3	O00299etQ99650 - P00533vIIIJ	O00299etQ99650	P00533vIIIJ	1	Contacts

- Click link in the Receptor column to download a pdb-file of 2 protein compound which was used at a receptor (frozen in space) role in this docking modeling.
- Click link in the Ligand column to download a pdb-file of protein with ligand role in modeling.
- Click the link in the Top position column to download the Top Model pdb-file.
- Below the image in the Top image column is an URL link to Contacts tables for the Top 3 proteins Model.

Note: We recommend ChimeraX for pdb-files visualization.