3KSQ

discovery of c-imidazole azaheptapyridine fpt inhibitors

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 309
  • Norm. En. per Res.: -4.1349
• Hub Node: A(1)

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	-162.7023	-119.5407	-995.456	-1277.699	309	31	18	35983	11	98	109

Interface residues

• A-B: ALA123B, ALA128A, ALA129A, ALA151B, ALA197A, ALA202A, ALA247B, ALA276A, ALA313A, ALA322B, ALA334B, ALA345A, ALA92B, ALA98B, ARG100B, ARG104A, ARG112A, ARG137A, ARG138A, ARG173A, ARG202B, ARG206A, ARG231B, ARG232A, ARG240A, ARG27B, ARG280B, ARG283B, ARG291B, ARG32B, ARG352A, ARG357A, ARG361A, ARG84B, ARG87B, ARG97A, ASN127A, ASN130A, ASN165A, ASN194A, ASN199A, ASN233A, ASN234A, ASN234B, ASN238A, ASN246A, ASN269B, ASN273A, ASN278A, ASN293B, ASN81A, ASP110A, ASP125B, ASP196A, ASP200B, ASP230A, ASP286A, ASP317A, ASP320B, ASP349A, ASP37B, ASP38B, ASP82A, ASP91B, ASP97B, CYS104B, CYS127B, CYS133B, CYS232B, CYS254B, CYS292B, CYS95B, GLN108A, GLN128B, GLN146B, GLN162A, GLN167A, GLN195A, GLN204A, GLN207A, GLN211A, GLN233B, GLN239A, GLN275B, GLN281B, GLN285A, GLN289B, GLN318B, GLN332B, GLN333B, GLN364A, GLN36B, GLN48B, GLN80A, GLN88B, GLN89A, GLU198B, GLU229A, GLU236B, GLU246B, GLU274A, GLU285B, GLU29B, GLU320A, GLU324A, GLU337B, GLU33B, GLU347A, GLU354A, GLU41B, GLU47B, GLU94A, GLU94B, GLY141B, GLY142B, GLY143B, GLY145B, GLY196B, GLY197B, GLY237B, GLY238B, GLY240B, GLY241B, GLY244B, GLY249B, GLY250B, GLY282A, GLY286B, GLY287B, GLY290B, GLY319B, GLY360A, GLY83A, GLY85B, HIS135A, HIS149B, HIS170A, HIS171A, HIS194B, HIS201A, HIS205A, HIS241A, HIS248B, HIS272A, HIS306A, HIS30B, HIS312B, HIS316B, HIS327B, HIS331B, ILE107B, ILE121B, ILE163B, ILE239B, ILE267A, ILE283A, ILE351A, ILE359A, ILE46B, ILE90A, ILE91A, LEU103B, LEU107A, LEU108B, LEU126A, LEU130B, LEU132B, LEU150B, LEU192B, LEU193A, LEU227A, LEU269A, LEU270B, LEU273B, LEU274B, LEU280A, LEU284A, LEU289A, LEU295B, LEU308B, LEU311B, LEU315B, LEU323B, LEU335B, LEU344A, LEU35B, LEU363A, LEU82B, LEU86B, LEU89B, LEU96B, LYS164A, LYS198A, LYS228A, LYS268A, LYS271B, LYS281A, LYS294B, LYS346A, LYS348A, LYS353A, LYS366A, LYS83B, LYS95A, MET193B, MET245B, MET266A, MET282B, MET325B, MET329B, PHE103A, PHE129B, PHE136A, PHE140B, PHE242A, PHE284B, PHE288B, PHE314A, PHE330B, PHE360B, PHE96A, PRO101B, PRO144B, PRO148B, PRO152B, PRO243B, PRO271A, PRO309A, PRO321B, PRO79A, PRO84A, PRO86A, SER235A, SER245A, SER25B, SER272B, SER275A, SER279B, SER307A, SER308A, SER324B, SER326B, SER362A, SER365A, SER39B, SER45B, SER85A, SER93A, SER99B, THR124B, THR132A, THR153B, THR252B, THR278B, THR350A, THR42B, THR44B, THR90B, TRP102B, TRP106B, TRP134A, TRP169A, TRP203A, TRP208A, TRP216A, TRP228B, TRP235B, TRP237A, TRP276B, TRP277A, TRP328B, TRP356A, TYR100A, TYR105B, TYR131A, TYR147B, TYR166A, TYR180B, TYR200A, TYR24B, TYR250A, TYR251B, TYR279A, TYR310A, TYR338B, TYR355A, TYR358A, TYR92A, TYR93B, VAL122B, VAL126B, VAL133A, VAL139A, VAL168A, VAL174A, VAL195B, VAL199B, VAL201B, VAL231A, VAL236A, VAL242B, VAL270A, VAL277B, VAL316A, VAL385B, VAL40B, VAL43B, VAL87A, VAL88A