Here is our prediction for CAPRI Target 17, P. funiculosum xylanase in complex with XIP. This is a unbound/unbound exercise in docking, and the xylanase was a homology model, built by the Consensus Server.

Prior to docking, we ran Molecular Dynamics using Gromacs on the xylanase in order to improve side-chain placement.

This model was ranked 1st. However, this target was cancelled prior to the end of CAPRI, and, therefore, was not evaluated. The xylanase from our prediction and the crystal structure have been superposed (in blue, surface). Our predicted position for the XIP is in green , and the native XIP from the crystal structure is in red.