4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine (PR1) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	37
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.7143
ΔG_strain (kcal/mol)	0.7302

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1898	0	2.8904
	2	1852	0.0145	2.4947
	3	1817	0.0258	2.962
	4	1738	0.0521	2.0959
	5	1091	0.3278	2.0915
	6	553	0.7302	1.8548
	7	359	0.9861	2.5469
	8	342	1.0148	2.0276
	9	187	1.3723	2.1821

3D View

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