A theoretical insight in interactions of some chemical compounds as mTOR inhibitors

Bulletin of the National Research Centre

Table 3 Types of interactions in the Reference ligand (X6K)-4JT6 (mTOR) receptor complex

Distance	Types	From	From Chemistry	To	To Chemistry	Angle DHA	Angle HAY
1.766	Conventional Hydrogen Bond	B:VAL2240:HN	H-Donor	:RES1:O2	H-Acceptor	151.351	123.36
2.275	Conventional Hydrogen Bond	:RES1:H01	H-Donor	B:ASP2195:OD2	H-Acceptor	153.335	136.905
2.653	Carbon Hydrogen Bond	B:TRP2239:HA	H-Donor	:RES1:O2	H-Acceptor	138.065	105.269
2.762	Carbon Hydrogen Bond	:RES1:H101	H-Donor	B:GLY2238:O	H-Acceptor	112.187	161.952
2.775	Carbon Hydrogen Bond	:RES1:H111	H-Donor	B:VAL2240:O	H-Acceptor	146.604	124.89
2.254	Carbon Hydrogen Bond	:RES1:H121	H-Donor	:RES1:O1	H-Acceptor	116.681	96.896
2.715	Carbon Hydrogen Bond	:RES1:H91	H-Donor	B:GLY2238:O	H-Acceptor	125.859	133.916
5.115	Alkyl	B:VAL2240	Alkyl	:RES1	Alkyl
5.185	Alkyl	B:MET2345	Alkyl	:RES1	Alkyl
5.368	Alkyl	B:ILE2356	Alkyl	:RES1	Alkyl
5.496	Pi–Alkyl	B:TYR2225	Pi-Orbitals	:RES1	Alkyl
4.846	Pi–Alkyl	B:TRP2239	Pi-Orbitals	:RES1	Alkyl
5.281	Pi–Alkyl	B:TRP2239	Pi-Orbitals	:RES1	Alkyl
4.880	Pi–Alkyl	:RES1	Pi-Orbitals	B:ILE2163	Alkyl
4.864	Pi–Alkyl	:RES1	Pi-Orbitals	B:LEU2185	Alkyl
4.640	Pi–Alkyl	:RES1	Pi-Orbitals	B:LEU2185	Alkyl
4.398	Pi–Alkyl	:RES1	Pi-Orbitals	B:ILE2356	Alkyl
5.402	Pi–Alkyl	:RES1	Pi-Orbitals	B:LYS2187	Alkyl
4.650	Pi–Alkyl	:RES1	Pi-Orbitals	B:ILE2237	Alkyl
4.956	Pi–Alkyl	:RES1	Pi-Orbitals	B:ILE2356	Alkyl