Journal of Genetic Engineering and Biotechnology

Table 3 Free energy of binding and dissociation constants of the selected inhibitors with SpPMO

From: In silico structural, phylogenetic and drug target analysis of putrescine monooxygenase from Shewanella putrefaciens-95

Ligands	Estimated free energy of binding (kcal/ mol)	Est. inhibition constant	Amino acids involved in interaction with the ligand
Curcumin	−7.83	1.83 μM	Thr63, Pro64, Ser67, Met72, Ala73, Pro250, Gly400, Met401, Tyr404, Ser407, His420, Ile421, Glu422.
Vanilin	−4.40	591.20 μM	Met72, Ala73, Gly400, Tyr404, Ser407, His420, Ile421, Glu422
Caffeine	−5.31	128.73 μM	Gly21, Pro22, Phe23, Asn24, Gly162, Gly164, Thr165, Gln385, Asn386
Theobromine	−5.52	90.13 μM	Met72, Ala73, Pro250, Tyr404, Ser407, His420, Ile421, Glu422.
Theophylline	−5.31	127.43μM	Met72, Pro250, Met401, Cys403, Tyr404, Glu422, Ile425.
Allicin	−4.64	394.32 μM	Met72, Ala73, Pro250, Tyr404, Ser407, Tyr419, His420, Ile421, Glu422
Niazirin	−7.57	2.81 μM	Leu61, Gln62, Thr63, Leu238, Leu245, Tyr275, Pro397, Asp398, Leu399
Niazirinin	−6.08	34.77μM	Thr63, Met72, Gly400, Met401, Tyr404, Glu422
Capsaicin	−6.32	23.29 μM	Met72, Ala73, Asp74, Pro75, Thr76, Pro250, Tyr404, His420, Ile421, Glu422
Piperine	−7.75	2.07 μM	Pro64, Met72, Leu245, Thr248, Asp398, Gly400, Met401, Tyr404, Ile421, Glu422
Betaine	−3.78	1.69 mM	Pro22, Phe23, Gly26, Leu69, Leu399. Gly402, Cys403, Asn406
Dopamine	−4.58	442.35μM	Met72, Ala73, Gly400, Met401, Cys403, Tyr404, Ser407, Ile42, Glu422
Piperidine	−4.38	612.92 μM	Pro22, Phe23, Asp68, Leu69, Leu399, Gly402, Cys403, Asn406
4-Hydroxyisoleucine	−4.44	552.20 μM	Met72, Pro250, Tyr404, His420, Ile421, Glu422.
(10)-Gingerol	−5.75	61.34 μM	Met66, Met72, Ala73, Pro250, Gly400, Met401, Cys403, Tyr404, Ser407, Tyr419, His420, Glu422.
Tropine	−5.85	51.74 μM	Pro22, Phe23, Gly26, Asp68, Leu69, Tyr107, Leu399, Gly402, Cys403, Asn406
S-Allyl-L-Cysteine	−3.96	1.26 mM	Met72, Ala73, Cys403, Ser407, His420, Ile421, Glu422
Carnosine	−5.37	115.50 μM	Met72, Ala73, Cys403, Ser407, His420, Ile421, Glu422
Leonurine	−5.43	105.22μM	Met66, Met72, Ala73, Leu245, Thr248, Pro250, Asp398, Gly400, Met401, Tyr404, His420, Glu422.
Cytisine	−6.35	22.08 μM	Met72, Ala73, Pro250, Tyr404, Ser407, His420, Ile421, Glu422
Gramine	−5.85	54.74 μM	Met72, Ala73, Pro75, Tyr404, Ser407, His420, Ile421, Glu422
Tryptamine	−6.15	30.94 μM	Met72, Ala73, Tyr404, Ser407, His420, Ile421, Glu422
Beta-Pinene	−5.63	75.06 μM	Met72, Ala73, Tyr404, His420, Ile421, Glu422
Beta-Alanine	−3.36	3.46 mM	Met72, Ala73, Tyr404, Ser407, His420, Ile421, Glu422
L-Abrine	−6.48	17.76 μM	Met72, Ala73, Tyr404, Ser407, His420, Ile421, Glu422
Undecanoic acid	−4.52	483.91μM	Met72, Ala73, Pro250, Gly400, Met401, Tyr404, His420, Ile421, Glu422
Ethyl caffeate	−5.05	200.16μM	Met72, Ala73, Pro250, Gly400, Met401, Tyr404, Ser407, Tyr419, His420, Ile421, Glu422
Alliin	−4.81	296.22μM	Met72, Ala73, Gly400, Tyr404, Ser407, His420, Ille421, Glu422

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