. 2018 Oct 22;9:1038. doi: 10.3389/fphar.2018.01038

Table 1.

Comparative evaluation of the active sites and other binding site residues for T4HNR Magnaporthe grisea (1JA9) and the predicted protein FOXG_04696.

T4HNR complexed with NADP(H) and pyroquilon (1JA9) active site residues (X-ray diffraction)	T4HNR Magnaporthe oryzae (1JA9) predicted active site (NCBI-CDD results)	FOXG_04696 active site residues (NCBI-CDD results)	Common residues (FOXG_04696 and 1JA9)
GLY³⁶ ARG³⁹ GLY⁴⁰ ILE⁴¹ GLY⁶¹ SER⁶² SER⁶³ ALA⁸⁶ ASP⁸⁷ ILE⁸⁸ ASN¹¹⁴ SER¹¹⁵ GLY¹¹⁶ LEU¹³⁷ THR¹⁶² SER¹⁶³, SER¹⁶⁴ TYR¹⁷⁸ LYS¹⁸² PRO²⁰⁸ GLY²⁰⁹ GLY²¹⁰ VAL²¹¹ THR²¹³ ASP²¹⁴ MET²¹⁵ PHE²¹⁶ SER²²⁰ TYR²²³ ILE²⁸²	Catalytic tetrad ASN¹³⁸ SER¹⁶⁴ TYR¹⁷⁸ LYS¹⁸² NADP-binding residues (substrate) GLY³⁶ ARG³⁹ GLY⁴⁰ ILE⁴¹ ASN⁵⁹ TYR⁶⁰ GLY⁶¹ SER⁶² SER⁶³ ALA⁸⁶ ASP⁸⁷ ILE⁸⁸ ASN¹¹⁴ SER¹¹⁵ GLY¹¹⁶ LEU¹³⁷ THR¹⁶² SER¹⁶³ SER¹⁶⁴ LYS¹⁸² PRO²⁰⁸ GLY²⁰⁹ GLY²¹⁰ VAL²¹¹ THR²¹³ ASP²¹⁴ MET²¹⁵ Chemical (fungicide) binding residues SER¹⁶⁴ ILE¹⁶⁵ TYR¹⁷⁸ GLY²¹⁰ MET²¹⁵ PHE²¹⁶ SER²²⁰ TYR²²³	Catalytic tetrad ASN¹¹⁵ SER¹⁴¹ TYR¹⁵⁴ LYS¹⁵⁸ NADP-binding residues (substrate) GLY¹³ ARG¹⁶ GLY¹⁷ ILE¹⁸ VAL³⁸ SER³⁹ SER⁴⁰ ALA⁶³ ASP⁶⁴ VAL⁶⁵ ASN⁹¹ SER⁹² GLY⁹³ GLU⁹⁵ VAL¹¹⁴ ILE¹³⁹ SER¹⁴⁰ SER¹⁴¹ TYR¹⁵⁴ LYS¹⁵⁸ PRO¹⁸⁴ LYS¹⁸⁵ THR¹⁸⁶ ASP¹⁸⁷ MET¹⁸⁸ TYR¹⁸⁹ ALA¹⁹³ TYR¹⁹⁶	GLY¹³ ARG¹⁶ GLY¹⁷ ILE¹⁸ SER³⁹ SER⁴⁰ ALA⁶³ ASP⁶⁴ ASN⁹¹ SER⁹² GLY⁹³ GLU⁹⁵ SER¹⁴⁰ SER¹⁴¹ TYR¹⁵⁴ LYS¹⁵⁸ PRO¹⁸⁴ THR¹⁸⁶ ASP¹⁸⁷ MET¹⁸⁸ TYR¹⁹⁶

The active sites for 1JA9 were retrieved through the X-ray-crystal structure and those for FOXG_04696 were retrieved from the NCBI conserved domain database (CDD) server. The common residues were obtained from structural alignment. The common residues present in both have been shown in a separate column.