Name

Maestro/Omega/Posit/Xscore

Software

Maestro 10.7/Omega2.5.1.4/Posit 2.0.0/Xscore

Parameters

Defalut

Name

Maestro/Omega/Posit

Software

Maestro 10.7/Omega2.5.1.4/Posit 2.0.0

System Preparation Parameters

Assumed pH 7.4

System Preparation Method

Starting structure: Ligands were prepared using Schrodinger's standard ligand preparation at pH 7.4. The stereochemistries were given in the isosmiles strings and were therefore kept. Proteins were prepared using Schrödinger.s protein preparation wizard. Bond orders were assigned, hydrogen atoms added, disulfide bonds were generated, and water orientations were sampled. The charge states were kept at pH 7.0. Missing loops and side chains were constructed. The given residue confirmations were kept, with no alternative residue conformations examined.

Pose Prediction Parameters

no waters considered

Pose Prediction Method

Docking ran with posit and using all structures available in the PDB.
All PDB chains overlayed into reference apo structure.
Proteins and ligands prepared with Schrodinger software.
Preparation of docking grids automated
- no waters considered
- dock each ligand against all grids using posit. 5 poses per ligand
- automated pose selection