TABLE 1.

NcLPMO9C-N ligand docking cases considered in this study

The “receptor” column describes the metal ions included in the active site. The “torsion angles” column describes whether torsion angles along the glycosidic linkages were held fixed or not. Search parameters for each case are given in the remaining columns. More details are provided under “Experimental Procedures.”

Receptor	Ligand	Torsion angles	Grid box	Runs	Population	Minimum survivors
No metals	Glc4	Rigid	60*120*120	200	200	3
1 Cu+, 2 zinc	Glc4	Rigid	60*120*120	100	300	3
2 Cu+, 1 zinc	Glc4	Rigid	60*120*120	200	300	3
1 Cu+, 2 zinc	Glc4	Flexible	100*100*100	300	300	1
2 Cu+, 1 zinc	Glc4	Flexible	100*100*100	300	300	1
2 Cu+, 1 zinc	Glc5	Rigid	60*120*120	200	200	3
2 Cu+, 1 zinc	Glc6	Rigid	60*120*120	200	200	3
No metals	XXGX	Flexible	60*120*120	200	200	3
1 Cu+, 2 zinc	XXGX	Flexible	60*120*120	200	200	3
2 Cu+, 1 zinc	XXGX	Flexible	60*120*120	200	200	3