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Fig. 8 | BMC Bioinformatics

Fig. 8

From: CrMP-Sol database: classification, bioinformatic analyses and comparison of cancer-related membrane proteins and their water-soluble variant designs

Fig. 8

MD simulations of native and QTY variant GPR35:pamoic acid binding pairs using GROMACS. The binding free energies are calculated by MMGBSA. A The comparison of binding energy terms in native and QTY proteins. ΔGbind: free energy of binding, ΔEele: electrostatic interaction energy, ΔEvdw: non-bonded van der Waals interaction energy, ΔGGB: polar solvation free energy, ΔGSA: nonpolar solvation free energy. B Top 20 residues contributing to the binding complexes. C Contributions from residues in the binding pocket areas to the complexes. D Comparison of key unchanged residues contributing to the binding complexes of native and QTY variants of GPR35 versus pamoic acid

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BMC Bioinformatics

ISSN: 1471-2105

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