2VBA

beta-ketoacyl-acp synthase i (kas) from e. coli with bound amino-thiazole inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 289
  • Norm. En. per Res.: -4.1418
• 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	-157.7439	-106.266	-872.861	-1136.871	289	29	21	34065	11	54	38
A-C	0.0	-16.2761	-47.6803	-63.9564	37	2	0	1998	2	10	15
A-D	0.0	0.0	-40.6783	-40.6783	21	0	0	1211	0	2	8
B-C	0.0	0.0	-36.5666	-36.5666	21	0	0	1146	0	2	8
B-D	0.0	0.0	-0.1346	-0.1346	8	0	0	44	0	4	1
C-D	-193.6506	-113.9823	-889.333	-1196.9659	289	23	23	34207	13	54	38

Interface residues

• A-B: ALA103A, ALA103B, ALA117A, ALA117B, ALA119A, ALA119B, ALA128A, ALA128B, ALA137A, ALA137B, ALA139A, ALA139B, ALA144A, ALA144B, ALA147A, ALA147B, ALA162A, ALA162B, ALA164A, ALA164B, ALA198A, ALA198B, ALA203A, ALA203B, ALA206A, ALA206B, ALA262A, ALA262B, ALA267A, ALA267B, ALA271A, ALA271B, ALA397A, ALA397B, ARG111A, ARG111B, ARG121A, ARG121B, ARG124B, ARG279A, ARG279B, ARG45A, ARG45B, ARG66A, ARG66B, ARG98A, ARG98B, ASN156A, ASN156B, ASN172A, ASN172B, ASN396A, ASN396B, ASN95A, ASN95B, ASN96A, ASN96B, ASP118A, ASP118B, ASP202A, ASP202B, ASP265A, ASP265B, ASP268A, ASP268B, ASP41A, ASP41B, CYS145A, CYS145B, CYS163A, CYS163B, CYS169A, CYS169B, CYS194A, CYS199A, CYS199B, GLN113A, GLN113B, GLN176A, GLN176B, GLN178A, GLN178B, GLN182A, GLN182B, GLN94A, GLN94B, GLU175A, GLU175B, GLU191A, GLU191B, GLU192A, GLU192B, GLU196A, GLU196B, GLU200A, GLU200B, GLU275A, GLU275B, GLY100A, GLY100B, GLY104A, GLY104B, GLY106A, GLY106B, GLY107A, GLY107B, GLY108A, GLY108B, GLY116A, GLY116B, GLY122A, GLY122B, GLY125A, GLY125B, GLY130A, GLY130B, GLY141A, GLY141B, GLY154A, GLY154B, GLY171A, GLY171B, GLY180A, GLY180B, GLY205A, GLY205B, GLY259A, GLY259B, GLY261A, GLY261B, GLY266A, GLY266B, GLY276A, GLY276B, GLY336B, GLY391A, GLY391B, GLY393A, GLY393B, GLY394A, GLY394B, GLY43A, GLY43B, HIS153A, HIS153B, HIS168A, HIS168B, HIS47A, HIS47B, ILE102A, ILE102B, ILE152A, ILE152B, ILE159A, ILE159B, ILE177A, ILE177B, ILE231A, ILE231B, LEU101A, LEU101B, LEU126A, LEU126B, LEU146A, LEU146B, LEU179A, LEU179B, LEU207A, LEU207B, LEU335A, LEU335B, LEU39A, LEU39B, LYS127A, LYS127B, LYS136A, LYS136B, LYS151A, LYS151B, LYS181A, LYS181B, LYS40A, LYS40B, LYS63A, LYS63B, MET120A, MET120B, MET138A, MET138B, MET197A, MET197B, MET1A, MET1B, MET204A, MET204B, MET269A, MET269B, MET283A, MET283B, MET44A, MET44B, MET68A, MET68B, PHE112A, PHE112B, PHE115A, PHE115B, PHE150A, PHE150B, PHE201A, PHE201B, PHE229A, PHE229B, PHE392A, PHE392B, PHE67A, PHE67B, PRO110A, PRO110B, PRO131A, PRO131B, PRO149A, PRO149B, PRO97A, PRO97B, SER105A, SER105B, SER109A, SER109B, SER140A, SER140B, SER143A, SER143B, SER158A, SER158B, SER160A, SER160B, SER161A, SER161B, SER264A, SER264B, SER273A, SER273B, SER42A, SER42B, SER46A, SER46B, SER72A, SER72B, THR135A, THR135B, THR148A, THR148B, THR165A, THR165B, THR209A, THR209B, THR263A, THR263B, THR395A, THR395B, TRP195A, TRP195B, TYR132A, TYR132B, TYR157A, TYR157B, TYR260A, TYR260B, VAL114A, VAL114B, VAL129A, VAL129B, VAL133A, VAL133B, VAL134A, VAL134B, VAL142A, VAL142B, VAL155A, VAL155B, VAL174A, VAL174B, VAL270A, VAL270B, VAL64A, VAL64B, VAL99A, VAL99B
• A-C: ALA128A, ALA128C, ARG124A, ARG124C, ASP41A, ASP41C, CYS199A, CYS199C, GLN37A, GLN37C, GLU38A, GLU38C, GLY122A, GLY122C, GLY125A, GLY43A, GLY43C, HIS47A, HIS47C, LEU39A, LEU39C, LYS127A, LYS127C, LYS40A, LYS40C, MET44A, MET44C, PHE115A, PHE115C, PHE35A, PHE35C, PRO123A, PRO123C, SER42A, SER42C, TRP195A, TRP195C
• A-D: ALA117D, ALA119A, ALA119D, ALA128D, ARG121A, ARG121D, ARG124A, ARG124D, ASP118A, ASP118D, GLY122A, GLY122D, GLY125A, GLY125D, LEU126D, LYS127D, MET120A, MET120D, PRO123A, PRO123D, VAL129D
• B-C: ALA117B, ALA119B, ALA119C, ALA128B, ARG121B, ARG121C, ARG124B, ARG124C, ASP118B, ASP118C, GLY122B, GLY122C, GLY125B, GLY125C, LEU126B, LYS127B, MET120B, MET120C, PRO123B, PRO123C, VAL129B
• B-D: ASP41B, ASP41D, GLY43B, GLY43D, PRO123B, PRO123D, SER42B, SER42D
• C-D: ALA103C, ALA103D, ALA117C, ALA117D, ALA119C, ALA119D, ALA128C, ALA128D, ALA137C, ALA137D, ALA139C, ALA139D, ALA144C, ALA144D, ALA147C, ALA147D, ALA162C, ALA162D, ALA164C, ALA164D, ALA198C, ALA198D, ALA203C, ALA203D, ALA206C, ALA206D, ALA262C, ALA262D, ALA267C, ALA267D, ALA271C, ALA271D, ALA397C, ALA397D, ARG111C, ARG111D, ARG121C, ARG121D, ARG279C, ARG279D, ARG45C, ARG45D, ARG66C, ARG66D, ARG98C, ARG98D, ASN156C, ASN156D, ASN172C, ASN172D, ASN396C, ASN396D, ASN95C, ASN95D, ASN96C, ASN96D, ASP118C, ASP118D, ASP202C, ASP202D, ASP265C, ASP265D, ASP268C, ASP268D, ASP41C, ASP41D, CYS145C, CYS145D, CYS163C, CYS163D, CYS169C, CYS169D, CYS194C, CYS199C, CYS199D, CYS280C, CYS280D, GLN113C, GLN113D, GLN176C, GLN176D, GLN178C, GLN178D, GLN182C, GLN182D, GLN94C, GLN94D, GLU175C, GLU175D, GLU191C, GLU191D, GLU192C, GLU192D, GLU196C, GLU196D, GLU200C, GLU200D, GLU275C, GLU275D, GLY100C, GLY100D, GLY104C, GLY104D, GLY106C, GLY106D, GLY107C, GLY107D, GLY108C, GLY108D, GLY116C, GLY116D, GLY122C, GLY122D, GLY125C, GLY125D, GLY130C, GLY130D, GLY141C, GLY141D, GLY154C, GLY154D, GLY171C, GLY171D, GLY180C, GLY180D, GLY205C, GLY205D, GLY259D, GLY261C, GLY261D, GLY266C, GLY266D, GLY276C, GLY276D, GLY336D, GLY391C, GLY391D, GLY393C, GLY393D, GLY394C, GLY394D, GLY43C, GLY43D, HIS153C, HIS153D, HIS168C, HIS168D, HIS47C, HIS47D, ILE102C, ILE102D, ILE152C, ILE152D, ILE159C, ILE159D, ILE177C, ILE177D, ILE231C, ILE231D, LEU101C, LEU101D, LEU126C, LEU126D, LEU146C, LEU146D, LEU179C, LEU179D, LEU207C, LEU207D, LEU335C, LEU335D, LEU39C, LEU39D, LYS127C, LYS127D, LYS136C, LYS136D, LYS151C, LYS151D, LYS181C, LYS181D, LYS40C, LYS40D, LYS63C, LYS63D, MET120C, MET120D, MET138C, MET138D, MET197C, MET197D, MET1C, MET1D, MET204C, MET204D, MET269C, MET269D, MET283C, MET283D, MET44C, MET44D, MET68C, MET68D, PHE112C, PHE112D, PHE115C, PHE115D, PHE150C, PHE150D, PHE201C, PHE201D, PHE229C, PHE229D, PHE392C, PHE392D, PHE67C, PHE67D, PRO110C, PRO110D, PRO131C, PRO131D, PRO149C, PRO149D, PRO97C, PRO97D, SER105C, SER105D, SER109C, SER109D, SER140C, SER140D, SER143C, SER143D, SER158C, SER158D, SER160C, SER160D, SER161C, SER161D, SER264C, SER264D, SER273C, SER273D, SER42C, SER42D, SER46C, SER46D, SER72C, SER72D, THR135C, THR135D, THR148C, THR148D, THR165C, THR165D, THR209C, THR209D, THR263C, THR263D, THR395C, THR395D, TRP195C, TRP195D, TYR132C, TYR132D, TYR157C, TYR157D, TYR260C, TYR260D, VAL114C, VAL114D, VAL129C, VAL129D, VAL133C, VAL133D, VAL134C, VAL134D, VAL142C, VAL142D, VAL155C, VAL155D, VAL174C, VAL174D, VAL270C, VAL270D, VAL64C, VAL64D, VAL99C, VAL99D