Figure 8

Molecular docking of SC44463 in Human MMP7. (A) A 2D diagram of the details of the SC44463 binding environment. The SC44463 was docked onto Human MMP7. Illustration of amino acid contacted to the SC44463 in Human MMP7. SC44463 contacted to TAD (57–114) in the left part (Tyr73, Ala83, Ala85, Ala87) and to HLH (114–173) in the right part (His120, Glu 121, His124, His138, Znic ion). (B) Overall illustration of molecular docking of SC44463 in Human MMP7. HLH shown in yellow, TAD shown in red, and other parts of the polypeptide chains in rice white. The binding complex is shown in the standard orientation, i.e. with the cental active center cleft lying horizontally in the paper plane. Zinc ion, three binding histidines and SC44463 are presented with ball and stick model. (C) TAD and HLH of binding complex are shown as 30% transparency solid surface colored with surface charge. SC44463 is presented with stick and the complex in rice white ribbon. (D) Only HLH of binding complex are shown as 30% transparency solid surface colored with surface charge. It is interesting to notice that the major contact between SC44463 and Human MMP7 are in the HLH area with salt bridge, hydrogen bond and pi-pi interaction. SC44463 is presented with stick and the complex in rice white ribbon.