Table 2.

S···O and S···N interactions observed in sPLA₂-DG

PDB code	speciesa	resolnb	chain	ligands and prosthetic groups	S···O interactions							S···N interaction
					dS(C27)···O(R36)c	dS(C44)···O(A40)d	dS(C44)···O(C105)e	dS(C50)···O(F46)f	dS(C61)···O(A55)g	dS(C84)···O(C96)h	dS(C98)···O(R94)i	dS(M8)···N(K100)j
1FB2	r. viper	1.95	A			−0.030		0.017	q
			B			0.094	0.096	−0.035	q	0.194	0.015	0.158
1FV0	r. viper	1.7	A	9ARk, AcO–,SO42–, glycerol		0.151	0.039	−0.026	q		0.180	0.188
			B	dioxane, SO42–, glycerol		0.031	0.138	−0.047	q	0.141	−0.101
1JQ8	r. viper	2.0	A	LAIYSl, SO42–, AcOH		0.014	0.119	0.118	q		0.106
			B	AcOH		0.083	0.128	−0.068	q	0.182	−0.134
1JQ9	r. viper	1.8	A	FLSYKm, AcOH		0.036	0.138	0.117	q
			B	AcOH		0.084	0.147	−0.028	q		−0.029	0.199
1KPM	r. viper	1.8	A	vitamin E, AcOH		0.003	0.145	−0.002	q		0.162	0.174
			B	AcOH		0.075	0.075	−0.042	q	0.181	−0.026	0.195
1MC2	h. snake	0.85	A	i-PrOH		0.050	0.042		q		−0.047
1PPA	c. snake	2.0	–	cyclohexylamine	0.143	−0.161	0.064	−0.050	q	0.165	−0.068
1VAP	c. snake	1.6	A			0.178	−0.066	0.101	q		0.120	p
			B		0.079	0.128	0.151	0.134	q		0.159	p
1BK9	moccasin	2.0	–	Ca2+, PBPn, 1,4-butanediol	−0.053	0.043	0.151	−0.100	q		0.160	p
1M8R	moccasin	1.9	A	Cd2+, 1,4-butanediol	0.074	0.119	0.068	0.066	q		0.129	p
1M8S	moccasin	1.9	A	Cd2+, 1,4-butanediol	0.020	0.012	0.117	0.030	q	0.181	0.071	p
1JLT	s. viper	1.4	A	MPDo	0.041	−0.056	0.115	0.137	q	0.083	0.151
			B	MPDo	0.160	−0.095	0.175	0.014	q	0.078	−0.089
1VPI	s. viper	1.72	–		0.048	0.034	0.149		q	0.064	−0.027
1AE7	t. snake	2.0	–	SO42–		−0.000	0.189	p		−0.020	0.169	p
1A3D	i. cobra	1.8	–	Na+			0.144	p	0.181	0.033	−0.188	0.000
1LFF	i. cobra	1.5	A	Ca2+, PO43–, AcOH	0.159	0.125		p	0.118	0.107	−0.101	0.083
1LFJ	i. cobra	1.6	A	Ca2+, PO43–, AcOH		0.157	0.014	p	0.172	0.109	−0.008	0.025
			B	Ca2+, PO43–, AcOH			0.108	p	0.161	0.054	−0.035	0.041
1LN8	i. cobra	1.65	A	Ca2+, PO43–		0.180	0.115	p	0.106	0.127	−0.117	0.094
1MH7	i. cobra	2.0	A				0.126	p	0.156	0.019	−0.049	0.161
1POA	t. cobra	1.5	–	Ca2+			0.106	p	0.114	0.013	−0.030	0.169

Only commonly observed interactions (d_S···X≤0.2 Å) are listed in the table. The values of d_S···X are given in Å. Empty columns mean that the corresponding values of d_S···X are more than 0.2 Å. The numbers in bold correspond to strong S···X interactions with d_S···X≤0.1 Å.

^ar. viper = Russell’s viper, h. snake = hundred-pace snake, c. snake = cottonmouth snake, moccasin = Chinese water moccasin, s. viper = sand viper, t. snake = tiger snake, i. cobra = Indian cobra, t. cobra = Taiwanese cobra.

^bResolution in Å.

^cd_{S(C26)···O(R35)} for 1VAP, d_{S(C27)···O(Q36)} for 1PPA, and d_{S(C27)···O(T36)} for 1JLT(B) and 1LFF.

^dd_{S(C43)···O(A39)} for 1VAP, d_{S(C44)···O(D40)} for 1LFJ and 1LN8, and d_{S(C44)···O(E40)} for 1AE7.

^ed_{S(C43)···O(C95)} for 1VAP, d_{S(C43)···O(C99)} for 1A3D and 1POA, and d_{S(C44)···O(C100)} for 1LFF, 1LFJ, 1LN8, and 1MH7.

^fd_{S(C49)···O(F45)} for 1VAP.

^gd_{S(C60)···O(A54)} for 1A3D and 1POA.

^hd_{S(C78)···O(C90)} for 1A3D and 1POA, and d_{S(C79)···O(C91)} for 1LFF, 1LFJ, 1LN8, and 1MH7.

ⁱd_{S(C88)···O(Q84)} for 1VAP, d_{S(C92)···O(A88)} for 1POA, d_{S(C92)···O(S88)} for 1A3D, d_{S(C93)···O(S89)} for 1LFF, 1LFJ(B), and 1LN8, d_{S(C93)···O(T89)} for 1LFJ(A) and 1MH7, d_{S(C98)···O(A94)} for 1JLT(A) and 1VPI, d_{S(C98)···O(D94)} for 1JLT(B), d_{S(C98)···O(E94)} for 1BK9, 1M8R, 1M8S, 1PPA, and 1MC2, and for 1BK9, 1M8R, 1M8S, 1PPA, and 1MC2, and d_{S(C98)···O(F94)} for 1AE7.

^jd_{S(M8)···N(R94)} for 1A3D and 1POA, and d_{S(M8)···N(R95)} for 1LFF, 1LFJ, 1LN8, and 1MH7.

^k9-Hydroxy-8-methoxy-6-nitrophenanthrol[3,4D][1,3]dioxole-5-carboxylic acid.

^lLeu-Ala-Ile-Tyr-Ser.

^mPhe-Leu-Ser-Tyr-Lys.

ⁿp-Bromophenacyl bromide.

^o2-Methyl-2,4-pentanediol.

^pThe corresponding Cys or Met residue is not present.

^qThe corresponding A55 residue and its neighbor are deleted in the amino acid sequence.