3OQ8

crystal structure of isocitrate lyase from brucella melitensis, bound to the product mimic malonate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 391
  • Norm. En. per Res.: -5.1963
• 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	-226.8628	-85.294	-1697.08	-2009.2368	388	47	47	61171	9	112	91
A-C	-78.4911	-71.8748	-419.495	-569.8609	178	18	26	19041	5	46	35
A-D	-3.0518	-70.043	-184.203	-257.2978	113	1	4	7994	4	22	25
B-C	-4.3628	-90.0175	-183.054	-277.4343	114	2	2	7996	4	22	26
B-D	-72.0998	-39.3066	-424.57	-535.9764	178	11	28	19258	5	45	35
C-D	-252.7778	-77.0815	-1701.9	-2031.7593	391	51	44	61220	10	111	94

Interface residues

• A-B: ALA109A, ALA109B, ALA114A, ALA114B, ALA124A, ALA124B, ALA227A, ALA227B, ALA228A, ALA228B, ALA251A, ALA251B, ALA323A, ALA323B, ALA326A, ALA326B, ALA345A, ALA345B, ALA358A, ALA358B, ALA367A, ALA367B, ALA368A, ALA368B, ALA375A, ALA375B, ALA378A, ALA378B, ALA379A, ALA379B, ALA381A, ALA381B, ALA386A, ALA386B, ALA414A, ALA414B, ALA422A, ALA422B, ALA61A, ALA61B, ALA64A, ALA64B, ALA70A, ALA70B, ALA76A, ALA76B, ALA80A, ALA80B, ALA89A, ALA89B, ALA90A, ALA90B, ALA92A, ALA92B, ALA95A, ALA95B, ALA97A, ALA97B, ARG116A, ARG116B, ARG119A, ARG119B, ARG123A, ARG123B, ARG249A, ARG330A, ARG330B, ARG359A, ARG359B, ARG364A, ARG364B, ARG391A, ARG391B, ARG75A, ARG75B, ASN118A, ASN118B, ASN309B, ASN315A, ASN315B, ASN319A, ASN319B, ASN351A, ASN351B, ASN60A, ASN60B, ASN68A, ASN68B, ASN93A, ASN93B, ASP101A, ASP101B, ASP125A, ASP125B, ASP322A, ASP322B, ASP363A, ASP363B, ASP382A, ASP382B, ASP399A, ASP399B, ASP91A, ASP91B, CYS185A, CYS185B, CYS310A, CYS310B, GLN102A, GLN102B, GLN122A, GLN122B, GLN126A, GLN126B, GLN256A, GLN256B, GLN329A, GLN329B, GLN340A, GLN340B, GLN349A, GLN349B, GLN365A, GLN365B, GLN373A, GLN373B, GLN374A, GLN374B, GLN390A, GLN390B, GLN409A, GLN409B, GLN423A, GLN423B, GLN69A, GLN69B, GLN72A, GLN72B, GLN87A, GLN87B, GLU112A, GLU112B, GLU182A, GLU182B, GLU226A, GLU226B, GLU252A, GLU252B, GLU331A, GLU331B, GLU356A, GLU356B, GLU371A, GLU371B, GLU376A, GLU376B, GLU380A, GLU380B, GLU392A, GLU392B, GLU417A, GLU417B, GLU420A, GLU420B, GLY186A, GLY186B, GLY189A, GLY189B, GLY190A, GLY190B, GLY253A, GLY253B, GLY346A, GLY346B, GLY353A, GLY353B, GLY360A, GLY360B, GLY383A, GLY383B, GLY394A, GLY394B, GLY396A, GLY396B, GLY63A, GLY63B, GLY67A, GLY67B, GLY77A, GLY77B, HIS187A, HIS187B, HIS348A, HIS348B, HIS389A, HIS389B, ILE117A, ILE117B, ILE127A, ILE127B, ILE325A, ILE325B, ILE342A, ILE342B, ILE81A, LEU104A, LEU104B, LEU113A, LEU113B, LEU121A, LEU121B, LEU179A, LEU179B, LEU188A, LEU188B, LEU230A, LEU230B, LEU287A, LEU320A, LEU320B, LEU332A, LEU332B, LEU344A, LEU344B, LEU350A, LEU350B, LEU357A, LEU357B, LEU372A, LEU372B, LEU62A, LEU62B, LEU65A, LEU65B, LEU78A, LEU78B, LYS115A, LYS115B, LYS183A, LYS183B, LYS184A, LYS184B, LYS191A, LYS191B, LYS229A, LYS229B, LYS284A, LYS284B, LYS317A, LYS317B, LYS318A, LYS318B, LYS327A, LYS327B, LYS362A, LYS362B, LYS388A, LYS388B, LYS416A, LYS416B, LYS425A, LYS79A, LYS79B, MET354A, MET354B, MET366A, MET366B, MET415A, MET415B, MET71A, MET71B, MET73A, MET73B, MET98A, MET98B, PHE254A, PHE254B, PHE314A, PHE314B, PHE328A, PHE328B, PHE341A, PHE341B, PHE347A, PHE347B, PHE355A, PHE355B, PHE377A, PHE377B, PHE398A, PHE398B, PHE424A, PHE424B, PHE58A, PHE58B, PRO100A, PRO100B, PRO106B, PRO285A, PRO285B, PRO312A, PRO312B, SER181A, SER181B, SER283A, SER283B, SER311A, SER311B, SER313A, SER313B, SER370A, SER370B, SER402A, SER402B, SER410A, SER410B, SER411A, SER411B, SER418A, SER418B, SER66A, SER66B, SER96A, SER96B, THR120A, THR120B, THR250A, THR250B, THR282A, THR282B, THR324A, THR324B, THR343A, THR343B, THR385A, THR385B, THR387A, THR387B, THR395A, THR395B, THR406A, THR406B, THR412A, THR412B, THR413A, THR413B, THR419A, THR419B, THR421A, THR421B, THR94A, THR94B, TRP140A, TRP140B, TRP316A, TRP316B, TRP86A, TRP86B, TYR308A, TYR308B, TYR352A, TYR352B, TYR361A, TYR361B, TYR369A, TYR369B, TYR384A, TYR384B, TYR397A, TYR397B, TYR82A, TYR82B, TYR99A, TYR99B, VAL137A, VAL137B, VAL192A, VAL192B, VAL393A, VAL393B, VAL401A, VAL401B, VAL59A, VAL59B, VAL74A, VAL74B, VAL88A, VAL88B
• A-C: ALA124A, ALA124C, ALA130A, ALA130C, ALA158A, ALA158C, ALA164A, ALA164C, ALA197A, ALA197C, ALA198A, ALA198C, ALA205A, ALA205C, ALA206A, ALA206C, ALA209A, ALA209C, ALA22A, ALA22C, ALA400A, ALA400C, ALA404A, ALA404C, ALA414A, ALA414C, ALA42A, ALA42C, ARG116A, ARG119A, ARG119C, ARG123A, ARG123C, ARG201A, ARG201C, ARG207A, ARG207C, ARG21A, ARG21C, ARG30A, ARG30C, ARG32A, ARG32C, ASN108A, ASN108C, ASN118A, ASN118C, ASN202A, ASN202C, ASN204A, ASN204C, ASP125A, ASP125C, ASP138C, ASP157A, ASP157C, ASP27A, ASP27C, ASP399A, ASP399C, GLN122A, GLN122C, GLN126A, GLN126C, GLN409A, GLN409C, GLU112A, GLU112C, GLU128A, GLU128C, GLU131A, GLU131C, GLU160A, GLU160C, GLU167A, GLU167C, GLU36A, GLU36C, GLU43A, GLU43C, GLY132A, GLY132C, GLY134A, GLY134C, GLY154A, GLY154C, GLY33A, GLY33C, GLY394C, GLY396A, GLY396C, GLY407A, GLY407C, GLY408A, GLY408C, HIS23A, HIS23C, ILE127A, ILE127C, ILE200A, ILE200C, ILE37A, ILE37C, ILE405A, ILE405C, LEU135A, LEU135C, LEU156A, LEU156C, LEU203A, LEU203C, LEU208A, LEU208C, LEU31A, LEU31C, LEU403A, LEU403C, LEU41A, LEU41C, LYS115A, LYS115C, LYS133C, LYS163A, LYS163C, LYS29A, LYS29C, LYS38A, LYS38C, MET213A, MET213C, MET44A, MET44C, PHE141A, PHE141C, PHE159A, PHE159C, PHE398A, PHE398C, PRO155A, PRO155C, SER34A, SER34C, SER402A, SER402C, SER40A, SER40C, SER410A, SER410C, SER411A, SER411C, THR129A, THR129C, THR139A, THR139C, THR24A, THR24C, THR395A, THR395C, THR406A, THR406C, THR412A, THR412C, THR413A, THR413C, TRP140A, TRP140C, TYR397A, TYR397C, TYR39A, TYR39C, VAL212A, VAL212C, VAL28A, VAL28C, VAL35A, VAL35C, VAL401A, VAL401C
• A-D: ALA107A, ALA107D, ALA109A, ALA109D, ALA158A, ALA158D, ALA164A, ALA164D, ALA180A, ALA180D, ALA197A, ALA197D, ALA198A, ALA198D, ALA251A, ALA251D, ALA95A, ALA95D, ALA97A, ALA97D, ARG201A, ARG201D, ARG249A, ARG249D, ASN108A, ASN108D, ASN93A, ASN93D, ASP157A, ASP157D, ASP234A, ASP234D, ASP236A, ASP236D, GLN102A, GLN102D, GLN240A, GLN240D, GLU112A, GLU112D, GLU160A, GLU160D, GLU167A, GLU167D, GLU182A, GLU182D, GLU237D, GLU252A, GLU252D, GLY153A, GLY153D, GLY154A, GLY154D, GLY248A, GLY248D, GLY253A, GLY253D, ILE161A, ILE161D, ILE235A, ILE235D, LEU104A, LEU104D, LEU156A, LEU156D, LEU179A, LEU179D, LYS163A, LYS163D, LYS183A, LYS183D, LYS184A, LYS184D, MET98A, MET98D, PHE152A, PHE152D, PHE159A, PHE159D, PHE254A, PHE254D, PRO100A, PRO100D, PRO106A, PRO106D, PRO111A, PRO111D, PRO155A, PRO155D, PRO195A, PRO195D, SER103A, SER103D, SER181A, SER181D, SER233A, SER233D, SER96A, SER96D, THR232A, THR232D, THR250A, THR250D, THR94A, THR94D, TYR105A, TYR105D, TYR245A, TYR245D, TYR255A, TYR255D, TYR99A, TYR99D
• B-C: ALA107B, ALA107C, ALA109B, ALA109C, ALA158B, ALA158C, ALA164B, ALA164C, ALA180B, ALA180C, ALA197B, ALA197C, ALA198B, ALA198C, ALA251B, ALA251C, ALA95B, ALA95C, ALA97B, ALA97C, ARG201B, ARG201C, ARG249B, ARG249C, ASN108B, ASN108C, ASN93B, ASN93C, ASP157B, ASP157C, ASP234B, ASP234C, ASP236B, ASP236C, GLN102B, GLN102C, GLN240B, GLN240C, GLU112B, GLU112C, GLU160B, GLU160C, GLU167B, GLU167C, GLU182B, GLU182C, GLU252B, GLU252C, GLY153B, GLY153C, GLY154B, GLY154C, GLY248B, GLY248C, GLY253B, GLY253C, ILE161B, ILE161C, ILE194C, ILE235B, ILE235C, LEU104B, LEU104C, LEU156B, LEU156C, LEU179B, LEU179C, LYS115B, LYS163B, LYS163C, LYS183B, LYS183C, LYS184B, LYS184C, MET98B, MET98C, PHE152B, PHE152C, PHE159B, PHE159C, PHE254B, PHE254C, PRO100B, PRO100C, PRO106B, PRO106C, PRO111B, PRO111C, PRO155B, PRO155C, PRO195B, PRO195C, SER103B, SER103C, SER181B, SER181C, SER233B, SER233C, SER96B, SER96C, THR232B, THR232C, THR250B, THR250C, THR94B, THR94C, TYR105B, TYR105C, TYR245B, TYR245C, TYR255B, TYR255C, TYR99B, TYR99C
• B-D: ALA124B, ALA124D, ALA130B, ALA130D, ALA158B, ALA158D, ALA164B, ALA164D, ALA168B, ALA197B, ALA197D, ALA198B, ALA198D, ALA205B, ALA205D, ALA206B, ALA206D, ALA209B, ALA209D, ALA22B, ALA22D, ALA400B, ALA400D, ALA404B, ALA404D, ALA414B, ALA414D, ALA42B, ALA42D, ARG116B, ARG119B, ARG119D, ARG123B, ARG123D, ARG201B, ARG201D, ARG207B, ARG207D, ARG21B, ARG21D, ARG30B, ARG30D, ARG32B, ARG32D, ASN108B, ASN108D, ASN118B, ASN118D, ASN202B, ASN202D, ASN204B, ASN204D, ASP125B, ASP125D, ASP138B, ASP157B, ASP157D, ASP27B, ASP27D, ASP399B, ASP399D, GLN122B, GLN122D, GLN126B, GLN126D, GLN409B, GLN409D, GLU112B, GLU112D, GLU128B, GLU128D, GLU131B, GLU131D, GLU160B, GLU160D, GLU167B, GLU167D, GLU36B, GLU36D, GLU43B, GLU43D, GLY132B, GLY132D, GLY134B, GLY134D, GLY154B, GLY154D, GLY33B, GLY33D, GLY396B, GLY396D, GLY407B, GLY407D, GLY408B, GLY408D, HIS23B, HIS23D, ILE127B, ILE127D, ILE200B, ILE200D, ILE37B, ILE37D, ILE405B, ILE405D, LEU135B, LEU135D, LEU156B, LEU156D, LEU203B, LEU203D, LEU208B, LEU208D, LEU31B, LEU31D, LEU403B, LEU403D, LEU41B, LEU41D, LYS115B, LYS115D, LYS163B, LYS163D, LYS29B, LYS29D, LYS38B, LYS38D, MET213B, MET213D, MET44B, MET44D, PHE141B, PHE141D, PHE159B, PHE159D, PHE398B, PHE398D, PRO155B, PRO155D, SER34B, SER34D, SER402B, SER402D, SER40B, SER40D, SER410B, SER410D, SER411B, SER411D, THR129B, THR129D, THR139B, THR139D, THR24B, THR24D, THR395B, THR395D, THR406B, THR406D, THR412B, THR412D, THR413B, THR413D, TRP140B, TRP140D, TYR397B, TYR397D, TYR39B, TYR39D, VAL137B, VAL212B, VAL212D, VAL28B, VAL28D, VAL35B, VAL35D, VAL401B, VAL401D
• C-D: ALA109C, ALA109D, ALA114C, ALA114D, ALA124C, ALA124D, ALA227C, ALA227D, ALA228C, ALA228D, ALA251C, ALA251D, ALA323C, ALA323D, ALA326C, ALA326D, ALA345C, ALA345D, ALA358C, ALA358D, ALA367C, ALA367D, ALA368C, ALA368D, ALA375C, ALA375D, ALA378C, ALA378D, ALA379C, ALA379D, ALA381C, ALA381D, ALA386C, ALA386D, ALA414C, ALA414D, ALA422C, ALA422D, ALA61C, ALA61D, ALA64C, ALA64D, ALA70C, ALA70D, ALA76C, ALA76D, ALA80C, ALA80D, ALA89C, ALA89D, ALA90C, ALA90D, ALA92C, ALA92D, ALA95C, ALA95D, ALA97C, ALA97D, ARG116C, ARG116D, ARG119C, ARG119D, ARG123C, ARG123D, ARG249D, ARG330C, ARG330D, ARG359C, ARG359D, ARG364C, ARG364D, ARG391C, ARG391D, ARG75C, ARG75D, ASN118C, ASN118D, ASN309C, ASN309D, ASN315C, ASN315D, ASN319C, ASN319D, ASN351C, ASN351D, ASN60C, ASN60D, ASN68C, ASN68D, ASN93C, ASN93D, ASP101C, ASP101D, ASP125C, ASP125D, ASP321C, ASP322C, ASP322D, ASP363C, ASP363D, ASP382C, ASP382D, ASP399C, ASP399D, ASP91C, ASP91D, CYS185C, CYS185D, CYS310C, CYS310D, GLN102C, GLN102D, GLN122C, GLN122D, GLN126C, GLN126D, GLN256C, GLN256D, GLN329C, GLN329D, GLN340C, GLN340D, GLN349C, GLN349D, GLN365C, GLN365D, GLN373C, GLN373D, GLN374C, GLN374D, GLN390C, GLN390D, GLN409C, GLN409D, GLN423C, GLN423D, GLN69C, GLN69D, GLN72C, GLN72D, GLN87C, GLN87D, GLU112C, GLU112D, GLU182C, GLU182D, GLU226C, GLU226D, GLU252C, GLU252D, GLU331C, GLU356C, GLU356D, GLU371C, GLU371D, GLU376C, GLU376D, GLU380C, GLU380D, GLU392C, GLU392D, GLU417C, GLU417D, GLU420C, GLU420D, GLY186C, GLY186D, GLY189C, GLY189D, GLY190C, GLY190D, GLY253C, GLY253D, GLY346C, GLY346D, GLY353C, GLY353D, GLY360C, GLY360D, GLY383C, GLY383D, GLY394C, GLY394D, GLY396C, GLY396D, GLY63C, GLY63D, GLY67C, GLY67D, GLY77C, GLY77D, HIS187C, HIS187D, HIS348C, HIS348D, HIS389C, HIS389D, ILE117C, ILE117D, ILE127C, ILE127D, ILE325C, ILE325D, ILE342C, ILE342D, ILE81C, ILE81D, LEU104C, LEU104D, LEU113C, LEU113D, LEU121C, LEU121D, LEU179C, LEU179D, LEU188C, LEU188D, LEU230C, LEU230D, LEU287D, LEU320C, LEU320D, LEU332C, LEU332D, LEU344C, LEU344D, LEU350C, LEU350D, LEU357C, LEU357D, LEU372C, LEU372D, LEU62C, LEU62D, LEU65C, LEU65D, LEU78C, LEU78D, LYS115C, LYS115D, LYS183C, LYS183D, LYS184C, LYS184D, LYS191C, LYS191D, LYS229C, LYS229D, LYS284C, LYS284D, LYS317C, LYS317D, LYS318C, LYS318D, LYS327C, LYS327D, LYS362C, LYS362D, LYS388C, LYS388D, LYS416C, LYS416D, LYS425C, LYS425D, LYS79C, LYS79D, MET354C, MET354D, MET366C, MET366D, MET415C, MET415D, MET71C, MET71D, MET73C, MET73D, MET98C, MET98D, PHE254C, PHE254D, PHE314C, PHE314D, PHE328C, PHE328D, PHE339D, PHE341C, PHE341D, PHE347C, PHE347D, PHE355C, PHE355D, PHE377C, PHE377D, PHE398C, PHE398D, PHE424C, PHE424D, PHE58C, PHE58D, PRO100C, PRO100D, PRO106D, PRO285C, PRO285D, PRO312C, PRO312D, SER136C, SER181C, SER181D, SER283C, SER283D, SER311C, SER311D, SER313C, SER313D, SER370C, SER370D, SER402C, SER402D, SER410C, SER410D, SER411C, SER411D, SER418C, SER418D, SER66C, SER66D, SER96C, SER96D, THR120C, THR120D, THR250C, THR250D, THR282C, THR282D, THR324C, THR324D, THR343C, THR343D, THR385C, THR385D, THR387C, THR387D, THR395C, THR395D, THR406C, THR406D, THR412C, THR412D, THR413C, THR413D, THR419C, THR419D, THR421C, THR421D, THR94C, THR94D, TRP140C, TRP140D, TRP316C, TRP316D, TRP86C, TRP86D, TYR308C, TYR308D, TYR352C, TYR352D, TYR361C, TYR361D, TYR369C, TYR369D, TYR384C, TYR384D, TYR397C, TYR397D, TYR82C, TYR99C, TYR99D, VAL137C, VAL137D, VAL192C, VAL192D, VAL393C, VAL393D, VAL401D, VAL59C, VAL59D, VAL74C, VAL74D, VAL88C, VAL88D