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. Author manuscript; available in PMC: 2011 Oct 25.
Published in final edited form as: J Med Chem. 2011 Jan 25;54(5):1421–1429. doi: 10.1021/jm101443u

Table 3.

Root Mean Square Deviation

molecule A molecule B atoms chosen number of atoms used rmsd (Å)
HexB β1 HexB β2 N, Cα, C, O 1912 atoms, 479 residues 0.27
HexB (1NOU) Aa HexB:PYR β1 Cα 478 residues 0.25
HexB (1NOU) B HexB:PYR β2 Cα 479 residues 0.27
HexB:NGT (1NP0) Aa HexB:PYR β1 Cα 478 residues 0.27
HexB:NGT (1NP0) B HexB:PYR β2 Cα 479 residues 0.29
HexA (2GK1) α HexB:PYR β1 Cα 472 residues 0.77
HexA (2GK1) β HexB:PYR β2 Cα 477 residues 0.56
a

In the HexB structures from PDB codes 1NOU and 1NP0, the two β molecules from the asymmetric unit have been labeled as “A” and “B”, not to confuse the “A” for α.