. Author manuscript; available in PMC: 2010 Feb 25.

Published in final edited form as: J Am Chem Soc. 2009 Feb 25;131(7):2687–2698. doi: 10.1021/ja8087423

Table I.

Average bond distances for the breaking and forming bonds involved in the two proton transfer reactions, and key hydrogen bond distances between the substrate oxygen atoms and the hydrogen atoms of arginine residues in the active site. The residue and atom type involved in this interaction is also provided. All distances in Å.

	RS	TS1	INT	TS2	PS
C3-H	1.13	1.54	3.33	3.34	3.34
Pro1N-H	2.69	1.24	1.07	1.04	1.01
Pro1N-H’	1.01	1.02	1.04	1.23	2.75
C5-H’	2.63	2.62	2.31	1.56	1.13
O1---H	2.73(Arg61’-H^ε)	1.98(Arg39”- H^ε)	2.06(Arg39”-H^ε)	2.28(Arg39”-H^η)	2.55(Arg61’- H^η)
O2---H	1.90(Arg39”-H^η)	1.99(Arg39”-H^η)	1.99(Arg39”-H^η)	2.13(Arg39”-H^η)	1.84(Arg39”-H^η)
O3---H	2.72(Arg39”-H^ε)	2.95(Arg61’- H^ε)	1.96(Arg61’-H^η)	2.31(Arg61’-H^ε)	2.21(Arg39”-H^ε)
O4---H	1.88(Arg11’-H^ε)	2.08 (Arg11’-H^ε)	2.10(Arg11’-H^η)	1.97(Arg11’-H^ε)	1.88(Arg11’-H^ε)
O5---H	1.89(Arg11’- H^η)	1.90 (Arg11’-H^η)	1.84(Arg11’-H^η)	1.83(Arg11’- H^η)	2.02(Arg11’- H^η)