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

Table 2 Contacts of KR domain with bound substrate and ACP in holo-ACP:KR complex

Number	Contacts with substrate	Contacts with Phosphopantetheine	Contacts with ACP
1	SER 1800	ALA 1807	ARG 1855
2	PHE 1801	PRO 1808	PHE 1856
3	LEU 1810	LEU 1810	ARG 1858
4	TYR 1813	TYR 1813	HIS 1859
5	TRP 1839	THR 1841	GLN 1901
6	GLY 1840	MET 1847
7	THR 1841	VAL 1852
8	PHE 1856	ARG 1855
9		PHE 1856
10		ARG 1858
11		HIS 1859

ISSN: 1472-6807