. Author manuscript; available in PMC: 2020 Jan 1.

Published in final edited form as: J Comput Aided Mol Des. 2018 Aug 6;33(1):61–69. doi: 10.1007/s10822-018-0143-9

Table 1.

Minimum distances between cosolvent and ligand atoms, based on the 24 Cathepsin S crystallographic structures released by D3R.

PDB ID in D3R database	chain ID	cosolvent	ligand atom id	cosolvent atom id	distance (Å)

tjyg-CatS 2	A	SO₄	F41	O1	5.1909
	B	SO₄	F41	O2	5.6770
	C	SO₄	F41	O3	5.5994

yquj-CatS 17	A	SO₄	N80	O3	2.8678
yquj-CatS 17	B	SO₄	N80	O4	3.0679

uavh-CatS 20	A	SO₄	C98	O1	2.9816

pbwz-CatS 22	A	SO₄	N83	O1	2.5988
pbwz-CatS 22	B	SO₄	N83	O4	2.6058

jjod-CatS 23	A	SO₄	N87	O4	2.7566
	B	SO₄	N87	O3	2.8651
	C	SO₄	N87	O1	2.7855
	D	SO₄	N87	O1	2.7641

yqqd-CatS 24	A	SO₄	N85	O2	2.5900

gabj-CatS 14	B	DMSO	F46	O	3.3607