Table 2.

Summary of the main probe interactions observed in the active site of rat nNOS. The relevant residues and cofactors and the maximal interaction energy involved in a particular interaction are given. Heme propionate A and D means the heme propionate of the pyrrole A ring and D ring, respectively

Probe	Chemical group	Pocket	Maximal energy (kcal/mol)	Main residues and cofactors
DRY	hydrophobic probe	C1	-1.85	Y706, L337, M336 , W306 (the other NOS monomer )
		S	-0.80	P565, A566, V567, F584, S585, G586, heme
C3	methyl group	S	-5.00	P565, A566, V567, F584, S585, G586, heme
		M	-4.00	D597, heme propionate A
		C1	-3.50	Y706, L337, M336, W306 (the other NOS monomer)
C1=	sp2 CH aromatic or vinyl	S	-5.30	P565, A566, V567, F584, S585, G586, heme
		M	-4.0	D597, heme propionate A
		C1	-3.30	Y706, L337, M336, W306 (the other NOS monomer)
NM3	trimethylammonium cation	S	-12.50	P565, A566, V567, F584, S585, G586, heme
		M	-10.00	D597, heme propionate A
		C1	-8.20	Y706, L337, M336, W306 (the other NOS monomer)
N1+	sp3 amine NH cation	M	-11.00	D597, Y588
		M	-10.00	heme, Y706
		S	-9.50	E592
		M	-8.50	heme propionate A and D
N2+	sp3 amine NH2 cation	M	-13.50	D597, Y588
		S	-12.00	E592, W587
		M	-10.50	heme propionate A and D
Cl	organic chorine atom	S	-7.50	P565, A566, V567, F584, S585, G586, heme
		M	-6.00	D597, heme propionate
		C1	-5.20	Y706, L337, M336, W306 (the other NOS monomer)
F	organic fluorine atom	M	-4.80	D597, heme propionate A
		S	-4.30	P565, A566, V567, F584, S585, G586, heme
		C1	-2.70	Y706, L337, M336, W306 (the other NOS monomer)