bjornwallner / DockQ

DockQ is a single continuous quality measure for protein docked models based on the CAPRI evaluation protocol
MIT License
185 stars 46 forks source link

Can two slightly different (length)sequence be allplied to DockQ algorithm? #30

Closed Ming-Qin-tech closed 1 month ago

Ming-Qin-tech commented 1 month ago

In Flexible docking cases, a same protein pdbid can have slightly different before and after this flexible docking. For example, If I extract the protein sequence from "1a2k_receptor_unbound.pdb", the chain A's sequence is :"GDKPIWEQIGSSFIQHYYQLFDNDRTQLGAIYIDASCLTWEGQQFQGKAAIVEKLSSLPFQKIQHSITAQDHQPTPDSCIISMVVGQLKADEDPIMGFHQMFLLKNINDAWVCTNDMFRLALHNF"

However, the sequence from "1a2k_receptor_bound.pdb" is : "KPIWEQIGSSFIQHYYQLFDNDRTQLGAIYIDASCLTWEGQQFQGKAAIVEKLSSLPFQKIQHSITAQDHQPTPDSCIISMVVGQLKADEDPIMGFHQMFLLKNINDAWVCTNDMFRLALHNFG".

we can see the different of the sequence length. To evaluate the felxible docking model performance, I want to run DockQ algprithm to evaluate the two pdb file. The question is: can Can two slightly different (length)sequence be allplied to DockQ algorithm?

Ming-Qin-tech commented 1 month ago

If cannot use it, what strategy your suggested to cut the sequence to maintain the same length? now I am trying sequence align algorithm to cut the longer sequence.

clami66 commented 1 month ago

Hi, if I understand correctly your question then yes, DockQ realigns the sequences and only performs comparisons on the parts that are in both the model and the reference structures

Ming-Qin-tech commented 1 month ago

Oh,Thx!