Table 4.

Van der Waals interactions of methyl-oxadiazole, benzothiazole, and benzimidazole at the catalytic site of GPb

Methyl-oxadiazole			Benzothiazole			Benzimidazole
Inhibitor atom	Protein atom	No.	Inhibitor atom	Protein atom	No.	Inhibitor atom	Protein atom	No.
C1	Asn284 ND2	2	C1	Wat311	2	C1	Asn284 ND2	2
	Wat316			Wat316			Wat316
C2	Asn284 ND2	5	C2	Asn284 ND2	5	C2	Asn284 ND2	5
	His377 O			His377 O			His377 O
	Glu672 OE1			Glu672 OE1			Glu672 OE1
	Wat124			Wat124			Wat316
	Wat316			Wat316			Wat124
C3	Glu672 OE1	3	C3	Glu672 OE1	3	C3	Glu672 OE1	3
	Gly675 N			Gly675 N			Gly675 N
	Wat159			Wat159			Wat159
C4	Gly675 N	2	C4	Gly675 N	2	C4	Gly675 N	2
	Wat159			Wat159			Wat159
C5	Leu136 N	3	C5	Gly135 C	3	C5	Gly135 C	3
	Gly135 C			Leu136 N			Leu136 N
	Wat159			Wat159			Wat159
C6	Gly135 C, O	5	C6	Gly135 C, O	5	C6	Gly135 C, O	5
	Leu139 CD2			Leu139 CD2			Leu139 CD2
	His377 ND1			His377 ND1			His377 ND1
	Asn484 OD1			Asn484 OD1			Asn484 OD1
C7	Asn284 ND2	2	C7	Leu136 CB	3	C7	Asn284 OD1	3
	Wat311			Asn284 ND2			Thr378 CB, CG2
				Wat311
C8	Asn284 ND2, CG, OD1	5	C8	Leu136 CB, CD2	4	C8	Asn284 ND2, CG, OD1	5
	His377 CB			Asn284 N;			His377 CB, O
	Wat439			Wat311
C9	Asn284 OD1	6	C9	Leu136 CD2	4	C9	Leu136 CB, CD2	5
	Asp339 OD1			Asp283 CA
	Thr378 CB, CG2			Asn284 N			Asn284 N, ND2
				Wat311
	Wat338						Wat311
	Wat439
O2	Asn284 CG, OD1	2	C10	Asn282 O, N	4	C10	Asn284 CA, N	4
				His341 CE1			Leu136 CD2
				Wat433			Wat311
O3	Glu672 CG, CD, C	10	C11	Asn284 N	5	C11	Asn284 N, CA	6
	Ala673 N, CA, CB			His341 CE1, NE2			His341 CE1, NE2
				Wat201			Wat201
	Ser674 C, CA			Wat338			Wat405
	Gly675 CA
	Wat124
O4	Asn484 OD1	9	C12	Wat338		C12	His341 NE2	3
	Ser674 CA, N, CB, OG, C						Wat201
							Wat338
	Gly675 O, C, CA
O5	Leu136 N, CA, CB	5	C13	Asn284 OD1	1	C13	Asn284 ND2	4
							Leu136 CB
	His377 CB, ND1						His377 O
							Wat311
O6	Leu139 CD2	7	O2	Asn284 CG, OD1	2	O2	Asn284 CG, OD1	2
	His377 CG, CE1
	Val455 CG1, CG2, CB
	Asn484 CG
O7	Asn284 ND2, OD1	4	O3	Glu672 CG, CD, C; Ala673 N, CA, CB; Gly675 CA; Wat124	8	O3	Glu672 CG, CD, C Ala673 N, CA, CB; Gly675 CA; Ser674 C; Wat124	9
	His377 CB, C
N1	Asn284 ND2, OD1, CG, N	5	O4	Asn484 OD1; Ser674 CA, N, CB, C; Gly675 O, C, CA	8	O4	Asn484 OD1	9
	Wat311						Ser674 CA, N, CB, OG, C
							Gly675 O, C, CA
N2	Leu136 CB	4	O5	His377 CB; Leu136 N, CA, CB	4	O5	His377 CB, ND1	5
	Asn284 CG,						Leu136 N, CA, CB
	ND2		O6	His377 CG, CE1; Leu139 CD2; Val455 CG1, CG2; Asn484 CG	6	O6	His377 CG, CE1	6
	Wat439						Leu139 CD2
							Val455 CG1, CG2
							Asn484 CG
			N1	Leu136 CB; Asn284 ND2	2	N1	Leu136 CB	3
							Asn284 ND2
							Wat311
			S1	Asn284 ND2, OD1 His377 CB, C, O; Thr378 CB, CG2	7	N2	Asn284 ND2, OD1, CG	5
							His377 CB, C
Total		79	Total		79	Total		89