MD simulations on the ATP/Mg2+ bound states of wild-type FGFR2K (unphosphorylated and phosphorylated forms) and the V564I and V564E gatekeeper mutants for a total of 5 μs (five replicates) or 3 μs (three replicates) starting from the autoinhibited or active conformations, respectively.
Total raw simulation data would be too large for uploading to repositories. To reduce size of file, each trajectory was saved without water/ions with an interval of 100 ps. The data consists of compressed folder (format .tar.gz) with a structural file (format .pdb) and compressed gromacs trajectory file (format .xtc) for each replicate.
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Autoinhibited WT |
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Autoinhibited V564I |
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Autoinhibited V564E |
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Autoinhibited pWT |
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Active WT |
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Active V564I |
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Active V564E |
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Active pWT |
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Yingkai Zhang's Lab @ NYU