Table 3.

RMSDs and quality checks of homology models

	RMSD (Å)	Prime G-factor (+)	Prime energy (−)	YASARA Z-score (+)	YASARA energy (−)	Modeller DOPE-score (−)
RMSDs and quality checks of whole models
ver01	5.611	−8.161	−10,858	−1.602	−101,125	−40,964
ver02	4.366	−7.599	−11,284	−0.487	−115,209	−43,018
ver03	3.799	−7.823	−9,055	−0.836	−109,204	−41,671
ver04	3.538	−7.355	−8,913	0.284	−121,882	−42,550
ver05	3.861	−7.936	−8,252	−1.580	−100,605	−40,929
ver06	3.504	−7.574	−10,213	−0.397	−115,606	−41,124
ver07	2.985	−8.219	−10,842	−0.521	−111,144	−41,559
ver08	2.824	−6.558	−10,494	0.285	−124,144	−42,602
ver09	2.948	−7.425	−10,572	0.193	−124,519	−42,994
ver10	2.958	−7.362	−10,515	0.236	−124,578	−42,883
ver11	3.141	−7.952	−9,693	−1.212	−100,836	−38,448
ver12	5.581	−8.057	−10,094	−1.792	−94,563	−38,189
R	1.00	−0.55	0.06	−0.74	0.71	0.45
P value		0.466	1.00	0.058	0.083	0.756
RMSDs and quality checks of orthosteric binding site
ver01	2.998	−9.323	−733	−0.771	−5,438	−5.99
ver02	2.277	−9.357	−669	−0.132	−6,294	−6.32
ver03	1.803	−9.561	−657	−0.090	−6,372	−6.36
ver04	1.314	−10.02	−506	−0.304	−5,426	−6.52
ver05	1.305	−9.391	−439	−0.458	−5,433	−6.49
ver06	1.318	−9.142	−492	−0.584	−5,700	−6.53
ver07	1.036	−8.249	−528	−0.034	−6,261	−6.44
ver08	0.785	−8.883	−547	0.005	−6,706	−6.73
ver09	1.585	−7.954	−533	0.086	−6,781	−6.79
ver10	1.504	−8.561	−529	0.182	−6,883	−6.81
ver11	1.942	−10.67	−484	−0.980	−5,009	−6.37
ver12	2.602	−10.00	−505	−1.065	−4,588	−6.18
R	1.00	−0.36	−0.32	−0.50	0.27	0.68
P value		1.00	1.00	0.666	1.00	0.169

RMSD of homology models to target structure (3UON) is in Å and the results of the quality checks built into the modeling programs are in arbitrary units (G-factor, Z-score, DOPE-score) or in kcal/mol (Prime Energy, YASARA Energy). Prime energy, YASARA energy and DOPE-score—more negative is better (−); G-factor and Z-score—more positive is better (+). R, correlation coefficient of the quality test values to the RMSD values; P value, P values from Sperman correlation analysis adjusted by Holm’s method