2FOI

synthesis, biological activity, and x-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acp reductase.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 138
  • Norm. En. per Res.: -4.7882
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	0.0	0.0	-0.0756	-0.0756	2	0	0	24	0	0	7
A-C	-148.72	-6.4445	-505.607	-660.7715	138	23	18	19798	2	19	11
A-D	-29.6899	11.7242	-93.6164	-111.5821	57	7	2	3907	2	16	12
B-C	-22.4337	7.3181	-79.2116	-94.3273	58	9	1	3845	1	14	12
B-D	-142.53	-3.8396	-508.081	-654.4506	140	29	18	20105	2	19	11
C-D	-40.1191	-71.8857	-264.171	-376.1758	79	8	13	11305	4	10	7

Interface residues

• A-B: ARG122A, ARG122B
• A-C: ALA116A, ALA269A, ALA296A, ALA312A, ALA319A, ALA320A, ALA322A, ALA372C, ALA380C, ALA395C, ALA405C, ARG122A, ARG293A, ARG301A, ARG306A, ARG318A, ARG401C, ARG404C, ASN109A, ASN210A, ASN304A, ASN308A, ASN324A, ASN415C, ASN418C, ASP154A, ASP291A, ASP370C, ASP390C, ASP414C, ASP98A, CYS100A, GLN223A, GLN259A, GLN271A, GLN409C, GLU118A, GLU289A, GLU374C, GLU377C, GLU402C, GLY110A, GLY112A, GLY114A, GLY276A, GLY278A, GLY300A, GLY313A, GLY392C, GLY408C, GLY416C, HIS214A, HIS268A, ILE102A, ILE115A, ILE126A, ILE153A, ILE262A, ILE263A, ILE305A, ILE307A, ILE310A, ILE323A, ILE369C, ILE373C, ILE391C, ILE406C, ILE411C, ILE419C, ILE99A, LEU119A, LEU212A, LEU265A, LEU288A, LEU295A, LEU299A, LEU315A, LEU386C, LEU387C, LEU398C, LEU399C, LEU417C, LYS117A, LYS121A, LYS272A, LYS316A, LYS325A, LYS385C, MET211A, MET256A, MET420C, PHE101A, PHE368C, PHE397C, PHE421C, PRO258A, PRO275A, PRO314A, SER120A, SER215A, SER260A, SER261A, SER264A, SER270A, SER290A, SER311A, SER317A, SER376C, SER388C, SER393C, SER396C, SER400C, SER403C, THR108A, THR266A, THR292A, THR309A, THR321A, THR367C, THR389C, THR407C, THR410C, TRP113A, TYR111A, TYR267A, TYR277A, TYR297A, TYR366C, TYR371C, TYR375C, TYR412C, VAL124A, VAL213A, VAL222A, VAL274A, VAL294A, VAL394C, VAL413C
• A-D: ALA296A, ALA312A, ALA380D, ALA405D, ARG122A, ARG293A, ARG301A, ARG306A, ARG383D, ASN302A, ASN304A, ASN308A, ASN415D, ASN418D, ASP424D, ASP425D, GLN259A, GLN384D, GLN409D, GLU118A, GLU377D, GLU402D, GLY300A, GLY313A, GLY416D, HIS298A, ILE305A, ILE307A, ILE310A, ILE406D, ILE419D, LEU295A, LEU299A, LEU382D, LEU417D, LEU422D, LYS121A, LYS378D, MET420D, PHE397D, PHE421D, PRO381D, PRO423D, SER260A, SER290A, SER311A, SER376D, SER400D, THR292A, TYR297A, TYR303A, TYR375D, TYR379D, TYR412D, VAL294A, VAL394D, VAL413D
• B-C: ALA296B, ALA312B, ALA380C, ALA405C, ARG122B, ARG293B, ARG301B, ARG306B, ARG383C, ASN302B, ASN304B, ASN308B, ASN415C, ASN418C, ASP291B, ASP424C, ASP425C, GLN259B, GLN384C, GLN409C, GLU118B, GLU377C, GLU402C, GLY300B, GLY313B, GLY416C, HIS298B, ILE305B, ILE307B, ILE310B, ILE406C, ILE419C, LEU295B, LEU299B, LEU382C, LEU417C, LEU422C, LYS121B, LYS378C, MET420C, PHE397C, PHE421C, PRO381C, PRO423C, SER260B, SER290B, SER311B, SER376C, SER400C, THR292B, TYR297B, TYR303B, TYR375C, TYR379C, TYR412C, VAL294B, VAL394C, VAL413C
• B-D: ALA116B, ALA269B, ALA296B, ALA312B, ALA319B, ALA320B, ALA322B, ALA372D, ALA380D, ALA395D, ALA405D, ARG122B, ARG293B, ARG301B, ARG306B, ARG318B, ARG401D, ARG404D, ASN109B, ASN210B, ASN304B, ASN308B, ASN324B, ASN415D, ASN418D, ASP154B, ASP291B, ASP370D, ASP390D, ASP414D, ASP98B, CYS100B, GLN259B, GLN271B, GLN409D, GLU118B, GLU289B, GLU374D, GLU377D, GLU402D, GLY110B, GLY112B, GLY114B, GLY276B, GLY278B, GLY300B, GLY313B, GLY392D, GLY408D, GLY416D, HIS214B, HIS268B, ILE102B, ILE115B, ILE126B, ILE152B, ILE153B, ILE209B, ILE262B, ILE263B, ILE305B, ILE307B, ILE310B, ILE323B, ILE369D, ILE373D, ILE391D, ILE406D, ILE411D, ILE419D, ILE99B, LEU119B, LEU212B, LEU265B, LEU288B, LEU295B, LEU299B, LEU315B, LEU386D, LEU387D, LEU398D, LEU399D, LEU417D, LYS117B, LYS121B, LYS272B, LYS285B, LYS316B, LYS325B, LYS385D, MET211B, MET256B, MET420D, PHE101B, PHE368D, PHE397D, PHE421D, PRO258B, PRO275B, PRO314B, SER120B, SER215B, SER260B, SER261B, SER264B, SER270B, SER290B, SER311B, SER317B, SER376D, SER388D, SER393D, SER396D, SER400D, SER403D, THR108B, THR266B, THR292B, THR309B, THR321B, THR367D, THR389D, THR407D, THR410D, TRP113B, TYR111B, TYR267B, TYR277B, TYR297B, TYR366D, TYR371D, TYR375D, TYR412D, VAL124B, VAL213B, VAL222B, VAL274B, VAL294B, VAL394D, VAL413D
• C-D: ALA380C, ALA380D, ALA395C, ALA395D, ALA405C, ALA405D, ARG383C, ARG383D, ARG401C, ARG401D, ARG404C, ARG404D, ASN415C, ASN415D, ASN418C, ASN418D, ASP390C, ASP390D, ASP414C, ASP414D, GLN384C, GLN384D, GLN409C, GLN409D, GLU402C, GLU402D, GLY392C, GLY392D, GLY408C, GLY408D, GLY416C, GLY416D, ILE391C, ILE391D, ILE406C, ILE406D, ILE411C, ILE411D, ILE419C, ILE419D, LEU382C, LEU382D, LEU386C, LEU386D, LEU387C, LEU387D, LEU398C, LEU398D, LEU417C, LEU417D, LYS385C, LYS385D, MET420C, MET420D, PHE397C, PHE397D, PRO381C, PRO381D, SER388D, SER393C, SER393D, SER396C, SER396D, SER400C, SER400D, SER403C, SER403D, THR389C, THR389D, THR407C, THR407D, THR410C, THR410D, TYR412C, TYR412D, VAL394C, VAL394D, VAL413C, VAL413D