TABLE 2.

Hydrogen-bonded interactions and van der Waals contact distances (<4.0 Å) between ASA/SHA/BHA and atoms of the substrate binding site on the distal side

The numbering of W-1 is W-618 in the PDB file (3GCL), and W-3′ in the LPO-ASA is W-829 (3GCL), W-3′ in LPO-SHA is W-646 (3GCJ), and W-3′ in LPO-BHA is W-772 (3GCK). NA, CAD, and CMD represent the nitrogen atom of heme pyrrole ring A, the α-carbon atom of heme pyrrole ring D, and the methyl carbon atom of heme pyrrole ring D, respectively.

Interactions/Subsites	LPO/HOH atoms	ASA/HOH atoms	Distance	SHA/HOH atoms	Distance	BHA/HOH atoms	Distance
			Å		Å		Å
Hydrogen bonds
Subsite-S1	Heme-iron	W-1	2.5	OH8	3.0	OH8	3.3
	Heme-NA			OH8	3.4
	Heme O2C			W-3′	2.7	W-3′	2.9
	Heme-ND			OH8	3.2	OH8	3.2
				NH8	3.0
	W-3′			OH6	2.8	O7	3.4
Subsite-S2	Gln-105 Nϵ2	W-1	3.2	OH8	3.2	OH8	3.4
				O7	3.3
	His-109 Nϵ2	W-1	2.6	OH8	2.5	OH8	2.5
	W-1	O4	3.1
Subsite-S5	Phe-422 O	O1	3.4
	Gln-423 Nϵ2	O2	2.5
van der Waals contacts <4.0 Å
Subsite S1	Heme CAD			C1	3.6	C1	3.9
				C2	3.7
	Heme CMD	C7	3.4	C5	3.9	C5	3.8
				C6	3.9	C6	3.8
	Heme C1D	C8	3.9	C1	3.8	C7	3.5
				C7	3.7
	Heme C2D	C8	3.7	C1	3.4	C6	3.8
				C6	3.7	C7	3.5
				C7	3.9
	Heme C3D	C8	3.6	C1	3.7	C6	3.7
				C6	3.5	C7	3.5
				C7	3.6
	Heme C4D	C8	3.7	C6	3.8	C7	3.7
		C9	3.6	C7	3.3
	Heme CHA			C7	3.7
Subsite S2	His-109 Cϵ1	C9	3.9
Subsite S3	Arg-255 Cβ	C1	3.2
		C6	3.9
	Arg-255 Cγ	C1	3.0	C1	3.8	C7	3.9
		C2	3.8	C7	3.8
		C6	3.5
		C8	3.9
	Arg-255 Cδ	C8	3.8	C1	3.4	C7	3.6
				C6	3.7
Subsite S4	Glu-258 Cβ	C9	3.5	C5	3.9	C5	3.4
	Glu-258 Cγ	C9	3.5			C5	3.7
	Phe-381 Cξ	C5	3.8			C3	3.7
						C4	3.1
						C5	3.2
Subsite S5	Pro-424 Cγ	C4	3.0			C3	3.4
		C5	3.3
	Pro-424 Cδ	C4	3.3			C3	3.4