2IB8

crystallographic and kinetic studies of human mitochondrial acetoacetyl-coa thiolase (t2): the importance of potassium and chloride for its structure and function

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 55
  • Norm. En. per Res.: -4.9362
• 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	-239.4206	-42.9959	-810.545	-1092.9615	241	35	9	30408	10	39	38
A-C	-86.0437	0.6472	-186.095	-271.4915	55	8	4	5993	0	4	2
A-D	-29.1885	0.0	-58.7617	-87.9502	26	7	0	2425	0	0	0
B-C	-9.8412	0.0	-45.2878	-55.129	24	5	0	1973	0	0	0
B-D	-80.275	0.85	-178.058	-257.483	55	7	4	5923	0	4	2
C-D	-238.843	-43.4665	-819.012	-1101.3215	249	36	9	31385	10	45	38

Interface residues

• A-B: ALA102A, ALA102B, ALA107A, ALA107B, ALA127A, ALA127B, ALA132A, ALA132B, ALA136A, ALA136B, ALA314A, ALA314B, ALA316A, ALA316B, ALA318A, ALA318B, ALA319A, ALA319B, ALA328A, ALA328B, ALA332A, ALA332B, ALA419A, ALA419B, ALA89A, ALA89B, ARG105A, ARG105B, ARG165A, ARG165B, ASN123A, ASN123B, ASN158A, ASN158B, ASN164A, ASN164B, ASN414A, ASN414B, ASN93A, ASN93B, ASP177A, ASP177B, ASP182A, ASP182B, ASP186A, ASP186B, ASP317A, ASP317B, ASP324A, ASP324B, ASP339A, ASP339B, CYS119A, CYS119B, CYS126A, CYS126B, CYS142A, CYS142B, CYS196A, CYS196B, GLN101A, GLN101B, GLN106A, GLN106B, GLN138A, GLN138B, GLN145A, GLN145B, GLN96A, GLN96B, GLU176A, GLU176B, GLU321A, GLU321B, GLU88A, GLU88B, GLU99A, GLU99B, GLY100A, GLY100B, GLY110A, GLY110B, GLY143A, GLY143B, GLY166A, GLY166B, GLY183A, GLY183B, GLY415A, GLY415B, GLY416A, GLY416B, GLY417A, GLY417B, GLY418A, GLY418B, GLY92A, GLY92B, GLY97A, GLY97B, GLY98A, GLY98B, HIS144A, HIS144B, HIS192A, HIS192B, ILE115A, ILE115B, ILE122A, ILE122B, ILE179A, ILE179B, ILE191A, ILE191B, ILE312B, ILE323A, ILE323B, ILE387A, ILE387B, LEU109A, LEU109B, LEU140A, LEU140B, LEU175A, LEU175B, LEU178A, LEU178B, LEU184A, LEU184B, LEU286A, LEU286B, LEU39A, LEU39B, LEU56A, LEU56B, LEU95A, LEU95B, LYS124A, LYS124B, LYS131A, LYS131B, LYS181A, LYS181B, LYS40A, LYS40B, LYS87A, LYS87B, MET134A, MET134B, MET135A, MET135B, MET141A, MET141B, MET148A, MET148B, MET156A, MET156B, MET163A, MET163B, MET193A, MET193B, MET335A, MET335B, MET91A, MET91B, PHE315A, PHE315B, PHE325A, PHE325B, PHE55A, PHE55B, PRO103A, PRO103B, PRO114A, PRO114B, PRO118A, PRO118B, PRO160A, PRO160B, PRO322A, PRO322B, PRO37A, PRO37B, SER116A, SER116B, SER128A, SER128B, SER137A, SER137B, SER139A, SER139B, SER155A, SER155B, SER157A, SER157B, SER167A, SER420A, SER420B, SER60A, SER60B, THR104A, THR104B, THR117A, THR117B, THR120A, THR120B, THR121A, THR121B, THR185A, THR185B, THR38A, THR38B, THR65A, THR65B, TYR161A, TYR161B, TYR188A, TYR188B, TYR90A, TYR90B, VAL108A, VAL108B, VAL125A, VAL125B, VAL159A, VAL159B, VAL162A, VAL162B, VAL173A, VAL180A, VAL180B, VAL187A, VAL187B, VAL313A, VAL313B, VAL320A, VAL320B, VAL42A, VAL42B, VAL94A, VAL94B
• A-C: ASP177A, ASP177C, GLU176A, GLU176C, GLY171A, GLY171C, GLY172A, GLY172C, HIS192A, HIS192C, ILE179A, ILE179C, LEU175A, LEU175C, LEU178A, LEU178C, LEU184A, LEU184C, LEU286A, LEU286C, LEU56A, LEU56C, LYS174A, LYS174C, LYS181A, LYS181C, MET156A, MET156C, MET163A, MET163C, PHE271A, PHE271C, PHE55A, PHE55C, PRO160A, PRO160C, PRO169A, PRO169C, SER157C, SER167A, SER167C, THR168A, THR168C, TYR161A, TYR161C, TYR170A, TYR170C, VAL159A, VAL159C, VAL162A, VAL162C, VAL173A, VAL173C, VAL180A, VAL180C
• A-D: ARG165A, ARG165D, ASN164A, ASN164D, GLY166A, GLY166D, GLY171A, GLY171D, GLY172A, GLY172D, LEU175A, LEU175D, LYS174A, LYS174D, MET163A, MET163D, PRO169A, PRO169D, SER167A, SER167D, THR168A, THR168D, TYR170A, TYR170D, VAL173A, VAL173D
• B-C: ARG165B, ARG165C, ASN164B, ASN164C, GLY166B, GLY166C, GLY171B, GLY171C, GLY172B, GLY172C, LEU175B, LEU175C, MET163B, MET163C, PRO169B, PRO169C, SER167B, SER167C, THR168B, THR168C, TYR170B, TYR170C, VAL173B, VAL173C
• B-D: ASP177B, ASP177D, GLU176B, GLU176D, GLY171B, GLY171D, GLY172B, GLY172D, GLY183B, HIS192B, HIS192D, ILE179B, ILE179D, LEU175B, LEU175D, LEU178B, LEU178D, LEU184B, LEU184D, LEU286B, LEU286D, LEU56B, LEU56D, LYS174B, LYS174D, LYS181B, LYS181D, MET156B, MET156D, MET163B, MET163D, PHE271B, PHE271D, PHE55B, PHE55D, PRO160B, PRO169B, PRO169D, SER157B, SER167B, SER167D, THR168B, THR168D, TYR161B, TYR161D, TYR170B, TYR170D, VAL159B, VAL159D, VAL162B, VAL162D, VAL173B, VAL173D, VAL180B, VAL180D
• C-D: ALA102C, ALA102D, ALA107C, ALA107D, ALA127C, ALA127D, ALA132C, ALA132D, ALA136C, ALA136D, ALA314C, ALA314D, ALA316C, ALA316D, ALA318C, ALA318D, ALA319C, ALA319D, ALA328C, ALA328D, ALA332C, ALA332D, ALA419C, ALA419D, ALA89C, ALA89D, ARG105C, ARG105D, ARG165C, ARG165D, ASN123C, ASN123D, ASN158C, ASN158D, ASN164C, ASN164D, ASN414C, ASN414D, ASN93C, ASN93D, ASP177C, ASP177D, ASP182C, ASP182D, ASP186C, ASP186D, ASP299C, ASP299D, ASP317C, ASP317D, ASP324C, ASP324D, ASP339C, ASP339D, CYS119C, CYS119D, CYS126C, CYS126D, CYS142C, CYS142D, GLN101C, GLN101D, GLN106C, GLN106D, GLN138C, GLN138D, GLN145C, GLN145D, GLN96C, GLN96D, GLU176C, GLU176D, GLU321C, GLU321D, GLU41C, GLU41D, GLU88C, GLU88D, GLU99C, GLU99D, GLY100C, GLY100D, GLY110C, GLY110D, GLY143C, GLY143D, GLY166C, GLY166D, GLY183C, GLY183D, GLY415C, GLY415D, GLY416C, GLY416D, GLY417C, GLY417D, GLY418C, GLY418D, GLY92C, GLY92D, GLY97C, GLY97D, GLY98C, GLY98D, HIS144C, HIS144D, HIS192C, HIS192D, ILE115C, ILE115D, ILE122C, ILE122D, ILE179C, ILE179D, ILE191C, ILE191D, ILE312C, ILE312D, ILE323C, ILE323D, ILE387C, ILE387D, LEU109C, LEU109D, LEU140C, LEU140D, LEU175C, LEU175D, LEU178C, LEU178D, LEU184C, LEU184D, LEU286C, LEU286D, LEU39C, LEU39D, LEU56C, LEU56D, LEU95C, LEU95D, LYS124C, LYS124D, LYS131C, LYS131D, LYS181C, LYS181D, LYS36C, LYS36D, LYS40C, LYS40D, LYS87C, LYS87D, MET134C, MET134D, MET135C, MET135D, MET141C, MET141D, MET148C, MET148D, MET156C, MET156D, MET163C, MET163D, MET193C, MET193D, MET335C, MET335D, MET91C, MET91D, PHE315C, PHE315D, PHE325C, PHE325D, PHE55C, PHE55D, PRO103C, PRO103D, PRO114C, PRO114D, PRO118C, PRO118D, PRO160C, PRO160D, PRO322C, PRO322D, PRO37C, PRO37D, SER116C, SER116D, SER128C, SER128D, SER137C, SER137D, SER139C, SER139D, SER155C, SER155D, SER157C, SER157D, SER167D, SER35D, SER420C, SER420D, SER60C, SER60D, THR104C, THR104D, THR117C, THR117D, THR120C, THR120D, THR121C, THR121D, THR185C, THR185D, THR297C, THR297D, THR38C, THR38D, THR65C, THR65D, TYR161C, TYR161D, TYR188C, TYR188D, TYR90C, TYR90D, VAL108C, VAL108D, VAL125C, VAL125D, VAL159C, VAL159D, VAL162C, VAL162D, VAL173D, VAL180C, VAL180D, VAL187C, VAL187D, VAL313C, VAL313D, VAL320C, VAL320D, VAL42C, VAL42D, VAL94C, VAL94D