Modeling holo-ACP:DH and holo-ACP:KR complexes of modular polyketide synthases: a docking and molecular dynamics study

Table 1 Contacts of DH domain with bound substrate and ACP in holo-ACP:DH complex

Number	Contacts with substrate	Contacts with Phosphopantetheine	Contacts with ACP
1	HIS 44	HIS 44	PHE 227
2	PRO 53	LEU 51	ARG 275
3	GLY 54	VAL 52
4	SER 55	GLY 54
5	LEU 161	LEU 78
6	GLN 164	GLN 79
7	TYR 166	ARG 80
8	TYR 168	PRO 81
9	ASP 206	LEU 82
10	ALA 209	TYR 166
11	GLN 210	LEU 225
12	PRO 226	PRO 226
13	VAL 274	PHE 227

ISSN: 1472-6807