Table 2. Contacts between inhibitor and... | American Society of Hematology

Table 2.

Contacts between inhibitor and JAK2 PTK domain

Inhibitor	JAK2 PTK	Nature of interaction
Imidazole moiety
C⁰	Leu 983^CD2	VDW
C¹	Leu 983^CD2	VDW
N⁰	Val 863^CG2, Asp 994^OD1, Gly 993^O	VDW; Water-mediated H-BOND
N¹	Asp 939^OD1, Ser 936^N,OG, Arg 980^O, Leu 855^O	Water-mediated H-BOND
C⁴	Leu 855^O	VDW
C⁵	Leu 855^CD2, Gly 935^CA	VDW
C⁶	Leu 855^CD2, Leu 932^CD2, Gly 935^CA	VDW
C⁷	Leu 855^CD2, Leu 932^O, Tyr 931^CE1	VDW
C⁸	Leu 855^CD1, Leu 983^CD2	VDW
F	Leu 855^CD2, Leu 932^O, Gly 935^CA,N, Tyr 931^CE1,OH	VDW
Pyridone moiety
C⁹	Leu 983^CD1,CD2	VDW
C¹⁰	Leu 983^CD1,CD2	VDW
C¹¹	Leu 983^CD1, Ala 880^CB, Gly 930^O, Leu 932^N	VDW
N²	Leu 983^CD1, Ala 880^CB	VDW
N²	Glu 930^O	H-BOND
C¹²	Leu 983^CD1, Met 929^SD, Ala 880^CB, Glu 930^O, Val 911^CG2	VDW
C¹³	Gly 993^O, Leu 983^CD1, Met 929^CE	VDW
O⁰	Leu 932^CA,CB,O, Ala 880^CB, Glu 930^O, Tyr 931^CD1,CA,C,	VDW
O⁰	Leu 932^N	H-BOND
t-butyl moiety
C¹⁵	Asn 981^OD1, Arg 980^O	VDW
C¹⁶	Asp 994^OD1, Val 863^CG2	VDW
C¹⁷	Lys 857^N,C,O Gly 856^CA,C	VDW

Inhibitor	JAK2 PTK	Nature of interaction
Imidazole moiety
C⁰	Leu 983^CD2	VDW
C¹	Leu 983^CD2	VDW
N⁰	Val 863^CG2, Asp 994^OD1, Gly 993^O	VDW; Water-mediated H-BOND
N¹	Asp 939^OD1, Ser 936^N,OG, Arg 980^O, Leu 855^O	Water-mediated H-BOND
C⁴	Leu 855^O	VDW
C⁵	Leu 855^CD2, Gly 935^CA	VDW
C⁶	Leu 855^CD2, Leu 932^CD2, Gly 935^CA	VDW
C⁷	Leu 855^CD2, Leu 932^O, Tyr 931^CE1	VDW
C⁸	Leu 855^CD1, Leu 983^CD2	VDW
F	Leu 855^CD2, Leu 932^O, Gly 935^CA,N, Tyr 931^CE1,OH	VDW
Pyridone moiety
C⁹	Leu 983^CD1,CD2	VDW
C¹⁰	Leu 983^CD1,CD2	VDW
C¹¹	Leu 983^CD1, Ala 880^CB, Gly 930^O, Leu 932^N	VDW
N²	Leu 983^CD1, Ala 880^CB	VDW
N²	Glu 930^O	H-BOND
C¹²	Leu 983^CD1, Met 929^SD, Ala 880^CB, Glu 930^O, Val 911^CG2	VDW
C¹³	Gly 993^O, Leu 983^CD1, Met 929^CE	VDW
O⁰	Leu 932^CA,CB,O, Ala 880^CB, Glu 930^O, Tyr 931^CD1,CA,C,	VDW
O⁰	Leu 932^N	H-BOND
t-butyl moiety
C¹⁵	Asn 981^OD1, Arg 980^O	VDW
C¹⁶	Asp 994^OD1, Val 863^CG2	VDW
C¹⁷	Lys 857^N,C,O Gly 856^CA,C	VDW