Table 3 Grid box parameters for docking and binding site residues
Protein | PDB ID | Binding site residues | Center grid box (points) | Grid size (points) |
|---|---|---|---|---|
iNOS | 2NSI | MET120,THR121,LEU125,TRP194,ALA197,PRO198,ARG199,CYS200,ILE201,GLY202,ILE204,GLN205,LEU209,SER242,ILE244,ARG258,TRP260,ASN261,ALA262,GLN263,ARG266,ALA282,ASN283,GLU285,PHE286,VAL305,TRP346,TYR347,PRO350,ALA351,VAL352,ASN354,MET355,PHE369,ASN370,GLY371,TRP372,TYR373,MET374,THR376,GLU377,ARG381,ASP382,ASP385,GLN387,ARG388,MET434,ALA439,SER442,ILE462,TRP463,LEU464,VAL465,PRO466,PRO467,PHE488,TYR489,TYR490,TYR491,GLN492,GLU494,ALA495,TRP496,LYS497 | 12.327 × 61.831 × 15.179 | 108 × 92x96 |
COX-2 | 6COX | ASN34,CYS36,CYS37,ASN39,PRO40,CYS41,GLN42,ASN43,ARG44,GLY45,GLU46,CYS47,MET48,ASP58,CYS59,THR60,ARG61,THR62,GLY63,PHE64,GLU73,LEU75,THR76,LYS79,LEU80,LEU82,LYS83,PRO84,THR85,PRO86,ASN87,VAL89,HIS90,LEU93,MET113,LYS114,TYR115,VAL116,THR118,SER119,ARG120,SER121,TYR122,LEU123,ILE124,ASP125,SER126,PRO127,PRO128,THR129,TYR130,GLY135,TYR136,LYS137,THR149,ARG150,ALA151,LEU152,PRO153,PRO154,VAL155,ALA156,CYS159,GLN192,PHE205,PHE209,GLY227,VAL228,VAL344,ILE345,TYR348,VAL349,LEU352,SER353,TYR355,PHE357,LEU359,LEU366,GLN369,GLN370,PHE371,GLN372,GLN374,ASN375,ARG376,ILE377,ALA378,PHE381,LEU384,TYR385,TRP387,GLN461,GLU465,LYS468,ARG469,PHE470,SER471,LEU472,LYS473,PRO474,ARG513,ALA516,ILE517,PHE518,GLU520,MET522,VAL523,GLU524,GLY526,ALA527,PRO528,PHE529,SER530,LEU531,LYS532,GLY533,LEU534 | 29.245 × 14.866x35.875 | 102 × 118x124 |