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Question of the coordinate difference between the given ".sft/.pdb" files and the original ".sft/.pdb" files #18

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resistzzz opened this issue Mar 26, 2024 · 1 comment

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@resistzzz
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Taking the "1aw1.sdf" as an example, this is the given coordinates:
image
And this is the corresponding coordinates in the TankBind as follows:
image
There are differences between above two group of coordinates. I doubt this is because there is a transformation (rotation and translation) between them. After I compute the transformation, I find there is still a slight difference (very slight) between them.
I am not sure about my doubt, so I want to verify this point.

@Nobody-Zhang
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Could there be central symmetry ligands? Emmmm, but it's possible that there could be a huge RMSD.
Perhaps you could use Pymol to check this biding structure.

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