1X9J

structure of butyrate kinase 2 reveals both open- and citrate-induced closed conformations: implications for substrate-induced fit conformational changes

• Total interactions analyzed: 28
• Total true interactions: 8
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 233
  • Norm. En. per Res.: -4.4066
• Hub Node: A(2)

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	-47.9194	74.4162	-249.064	-222.5672	141	15	0	11419	0	74	76
A-H	-70.8516	9.1853	-955.037	-1016.7033	237	60	28	38862	2	64	67
B-C	-84.8152	-5.0582	-936.865	-1026.7384	233	60	27	38450	3	64	67
C-D	-61.1111	24.8271	-211.934	-248.218	140	31	0	10295	2	69	72
D-E	-74.1743	-10.2149	-915.226	-999.6153	233	62	28	37535	4	60	64
E-F	-50.869	-1.7356	-133.121	-185.7256	109	12	0	6567	2	59	58
F-G	-76.2322	-19.2991	-919.913	-1015.4442	237	46	27	37596	4	61	67
G-H	-70.1883	-22.7507	-202.587	-295.5259	139	23	0	10001	3	69	72

Interface residues

• A-B: ALA166A, ALA166B, ALA256A, ALA256B, ALA306A, ALA306B, ARG167A, ARG167B, ARG23A, ARG23B, ARG257A, ARG257B, ARG261A, ARG261B, ARG344A, ARG347A, ARG347B, ASN170A, ASN170B, ASN29A, ASN29B, ASN333A, ASN333B, ASP21A, ASP21B, ASP255A, ASP255B, GLN28A, GLN28B, GLN56A, GLN56B, GLU164A, GLU164B, GLU20A, GLU20B, GLU22A, GLU22B, GLU308B, GLU310A, GLU310B, GLU335A, GLU335B, GLU349A, GLU349B, GLU59A, GLU59B, GLU60A, GLU60B, GLY303B, GLY304A, GLY304B, GLY331A, GLY331B, GLY62A, GLY62B, HIS307A, HIS307B, ILE18A, ILE18B, ILE316A, ILE316B, LEU16A, LEU16B, LEU301A, LEU301B, LEU305B, LEU327A, LEU327B, LEU340A, LEU340B, LEU343A, LEU343B, LYS15A, LYS15B, LYS163B, LYS264A, LYS264B, LYS26A, LYS26B, LYS309A, LYS309B, LYS318A, LYS318B, LYS336A, LYS336B, MET168A, MET168B, MET169A, MET169B, MET1A, MET1B, MET24A, MET24B, MET27A, MET27B, PHE19A, PHE19B, PHE298A, PHE298B, PHE2A, PHE2B, PHE30A, PHE30B, PHE329A, PHE329B, PHE57A, PHE57B, PRO314A, PRO314B, PRO325A, PRO325B, PRO330A, PRO330B, SER17A, SER17B, SER31A, SER31B, SER321A, SER321B, SER332A, SER332B, THR317A, THR317B, THR61A, THR61B, TRP315A, TRP315B, TYR63A, TYR63B, VAL165A, VAL165B, VAL25A, VAL25B, VAL300A, VAL300B, VAL313A, VAL313B, VAL326A, VAL326B, VAL328A, VAL328B
• A-H: ALA139A, ALA139H, ALA191A, ALA191H, ALA249A, ALA249H, ALA270H, ALA276A, ALA276H, ALA278A, ALA278H, ALA282A, ALA282H, ALA289A, ALA289H, ALA290A, ALA290H, ALA324A, ALA324H, ARG140A, ARG140H, ARG149A, ARG149H, ARG193A, ARG193H, ARG214A, ARG214H, ARG240A, ARG240H, ARG272A, ARG272H, ARG275A, ARG275H, ARG319A, ARG319H, ARG365A, ARG365H, ASN146A, ASN146H, ASN201A, ASN201H, ASN202A, ASN202H, ASN244A, ASN244H, ASP137A, ASP137H, ASP199A, ASP199H, ASP205A, ASP205H, ASP207A, ASP207H, ASP225A, ASP225H, ASP267H, ASP371A, ASP371H, CYS227A, CYS227H, GLN148A, GLN148H, GLN222A, GLN222H, GLN280A, GLN280H, GLU136A, GLU136H, GLU213A, GLU213H, GLU235A, GLU235H, GLU236A, GLU236H, GLU268A, GLU268H, GLU295A, GLU295H, GLY143A, GLY143H, GLY206A, GLY206H, GLY208A, GLY208H, GLY216A, GLY216H, GLY230H, GLY245A, GLY245H, GLY246A, GLY246H, GLY252A, GLY252H, GLY286A, GLY286H, GLY294A, GLY294H, GLY372A, GLY372H, HIS144A, HIS144H, ILE152A, ILE152H, ILE198A, ILE198H, ILE241A, ILE241H, ILE281A, ILE281H, ILE285A, ILE285H, ILE299A, ILE299H, ILE316A, ILE316H, ILE323A, ILE323H, ILE373A, LEU204A, LEU204H, LEU218A, LEU218H, LEU220A, LEU220H, LEU223A, LEU223H, LEU226A, LEU226H, LEU247A, LEU247H, LEU251A, LEU251H, LEU292A, LEU292H, LEU370A, LEU370H, LYS150A, LYS150H, LYS231A, LYS231H, LYS238A, LYS238H, LYS239A, LYS239H, LYS271A, LYS271H, LYS283A, LYS283H, LYS287A, LYS287H, LYS293A, LYS293H, LYS318A, LYS318H, MET135A, MET135H, MET237A, MET237H, MET277A, MET277H, MET288A, MET288H, PHE210A, PHE210H, PHE228A, PHE228H, PHE232A, PHE232H, PHE322A, PHE322H, PRO145A, PRO145H, PRO209A, PRO209H, PRO219A, PRO219H, SER142A, SER142H, SER151H, SER215A, SER215H, SER229A, SER229H, SER321A, SER321H, SER368A, SER368H, THR211A, THR211H, THR217A, THR217H, THR221A, THR221H, THR233A, THR233H, THR317A, THR317H, TRP269A, TRP269H, TRP284A, TRP284H, TRP315A, TRP315H, TYR147A, TYR147H, TYR234A, TYR234H, TYR250A, TYR250H, TYR274A, TYR274H, TYR279A, TYR279H, TYR366A, TYR366H, TYR369A, TYR369H, VAL138A, VAL138H, VAL141A, VAL141H, VAL200A, VAL200H, VAL224A, VAL224H, VAL242A, VAL242H, VAL248A, VAL248H, VAL273A, VAL273H, VAL291A, VAL291H, VAL296A, VAL296H, VAL320A, VAL320H
• B-C: ALA139B, ALA139C, ALA191B, ALA191C, ALA249B, ALA249C, ALA270B, ALA276B, ALA276C, ALA278B, ALA278C, ALA282B, ALA282C, ALA289B, ALA289C, ALA290B, ALA290C, ALA324B, ALA324C, ARG140B, ARG140C, ARG149B, ARG149C, ARG193B, ARG193C, ARG214B, ARG214C, ARG240B, ARG240C, ARG272B, ARG272C, ARG275B, ARG275C, ARG319B, ARG319C, ARG365B, ARG365C, ASN146B, ASN146C, ASN201B, ASN201C, ASN202B, ASN202C, ASN244B, ASN244C, ASP137B, ASP137C, ASP199B, ASP199C, ASP205B, ASP205C, ASP207B, ASP207C, ASP225B, ASP225C, ASP267B, ASP367C, ASP371B, ASP371C, CYS227B, CYS227C, GLN148B, GLN148C, GLN222B, GLN222C, GLN280B, GLN280C, GLU136B, GLU136C, GLU235B, GLU235C, GLU236B, GLU236C, GLU268B, GLU295B, GLU295C, GLY143B, GLY143C, GLY206B, GLY206C, GLY208B, GLY208C, GLY216B, GLY216C, GLY230B, GLY243B, GLY245B, GLY245C, GLY246B, GLY246C, GLY252B, GLY252C, GLY266B, GLY286B, GLY286C, GLY294B, GLY294C, HIS144B, HIS144C, ILE152B, ILE152C, ILE198B, ILE198C, ILE241B, ILE241C, ILE281B, ILE281C, ILE285B, ILE285C, ILE299B, ILE299C, ILE316B, ILE316C, ILE323B, ILE323C, LEU204B, LEU204C, LEU218B, LEU218C, LEU220B, LEU220C, LEU223B, LEU223C, LEU226B, LEU226C, LEU247B, LEU247C, LEU251B, LEU251C, LEU292B, LEU292C, LEU370B, LEU370C, LYS150B, LYS150C, LYS231B, LYS231C, LYS238B, LYS238C, LYS239B, LYS239C, LYS271B, LYS271C, LYS283B, LYS283C, LYS287B, LYS287C, LYS293B, LYS293C, LYS318B, LYS318C, MET135B, MET135C, MET237B, MET237C, MET277B, MET277C, MET288B, MET288C, PHE210B, PHE210C, PHE228B, PHE228C, PHE232B, PHE232C, PHE322B, PHE322C, PRO145B, PRO145C, PRO209B, PRO209C, PRO219B, PRO219C, SER142B, SER142C, SER215B, SER215C, SER229B, SER229C, SER321B, SER321C, SER368B, SER368C, THR211B, THR211C, THR217B, THR217C, THR221B, THR221C, THR233B, THR233C, THR317B, THR317C, TRP269B, TRP269C, TRP284B, TRP284C, TRP315B, TRP315C, TYR147B, TYR147C, TYR234B, TYR234C, TYR250B, TYR250C, TYR274B, TYR274C, TYR279B, TYR279C, TYR366B, TYR366C, TYR369B, TYR369C, VAL138B, VAL138C, VAL141B, VAL141C, VAL200B, VAL200C, VAL224B, VAL224C, VAL242B, VAL242C, VAL248B, VAL248C, VAL273B, VAL273C, VAL291B, VAL291C, VAL296B, VAL296C, VAL320B, VAL320C
• C-D: ALA166D, ALA256C, ALA256D, ALA306C, ALA306D, ARG167C, ARG167D, ARG23C, ARG23D, ARG257C, ARG257D, ARG261C, ARG261D, ARG347C, ARG347D, ARG3C, ASN170C, ASN170D, ASN29C, ASN29D, ASN333C, ASN333D, ASP21C, ASP21D, ASP255C, ASP255D, GLN28C, GLN28D, GLN56D, GLU164C, GLU164D, GLU20C, GLU20D, GLU22C, GLU22D, GLU258D, GLU308C, GLU308D, GLU310C, GLU310D, GLU335C, GLU335D, GLU349C, GLU349D, GLU59D, GLU60C, GLU60D, GLY303D, GLY304C, GLY304D, GLY331C, GLY331D, GLY62C, GLY62D, HIS307C, HIS307D, ILE18C, ILE18D, ILE316C, LEU16C, LEU16D, LEU301C, LEU305C, LEU305D, LEU312C, LEU327C, LEU327D, LEU340C, LEU340D, LEU343C, LEU343D, LYS15C, LYS15D, LYS163D, LYS171D, LYS264C, LYS264D, LYS26C, LYS26D, LYS309C, LYS309D, LYS318C, LYS318D, LYS336C, LYS336D, MET168C, MET168D, MET169C, MET169D, MET1C, MET1D, MET24C, MET24D, MET27C, MET27D, PHE19C, PHE298C, PHE298D, PHE2C, PHE2D, PHE30C, PHE30D, PHE329C, PHE329D, PHE57C, PHE57D, PRO314C, PRO314D, PRO325C, PRO325D, PRO330C, PRO330D, SER13C, SER17C, SER17D, SER254C, SER31C, SER31D, SER321C, SER321D, SER332D, THR317C, THR317D, THR61C, THR61D, TRP315C, TYR274D, TYR63D, VAL165C, VAL165D, VAL25C, VAL25D, VAL260D, VAL300C, VAL313C, VAL313D, VAL326C, VAL326D, VAL328C, VAL328D
• D-E: ALA139D, ALA139E, ALA191D, ALA191E, ALA249D, ALA249E, ALA270E, ALA276D, ALA276E, ALA278D, ALA278E, ALA282D, ALA282E, ALA289D, ALA289E, ALA290D, ALA290E, ALA324D, ALA324E, ARG140D, ARG140E, ARG149D, ARG149E, ARG193D, ARG193E, ARG214D, ARG214E, ARG240D, ARG240E, ARG272D, ARG272E, ARG275D, ARG275E, ARG319D, ARG319E, ASN101D, ASN146D, ASN146E, ASN201D, ASN201E, ASN202D, ASN202E, ASN244D, ASN244E, ASP137D, ASP137E, ASP199D, ASP199E, ASP205D, ASP205E, ASP207D, ASP207E, ASP225D, ASP225E, ASP267E, ASP371D, ASP371E, CYS227D, CYS227E, GLN148D, GLN148E, GLN222D, GLN222E, GLN280D, GLN280E, GLU103D, GLU136D, GLU136E, GLU235D, GLU235E, GLU236D, GLU236E, GLU268D, GLU268E, GLU295D, GLU295E, GLY102D, GLY143D, GLY143E, GLY206D, GLY206E, GLY208D, GLY208E, GLY216D, GLY216E, GLY230D, GLY243D, GLY245D, GLY245E, GLY246D, GLY246E, GLY252D, GLY252E, GLY286D, GLY286E, GLY294D, GLY294E, GLY372D, HIS144D, HIS144E, ILE152D, ILE152E, ILE198D, ILE198E, ILE241D, ILE241E, ILE281D, ILE281E, ILE285D, ILE285E, ILE299D, ILE299E, ILE316D, ILE316E, ILE323D, ILE323E, ILE373D, LEU204D, LEU204E, LEU218D, LEU218E, LEU220D, LEU220E, LEU223D, LEU223E, LEU226D, LEU226E, LEU247D, LEU247E, LEU251D, LEU251E, LEU292D, LEU292E, LEU370D, LEU370E, LYS150D, LYS150E, LYS231D, LYS231E, LYS238D, LYS238E, LYS239D, LYS239E, LYS271D, LYS271E, LYS283D, LYS283E, LYS287D, LYS287E, LYS293D, LYS293E, LYS318D, LYS318E, MET135D, MET135E, MET237D, MET237E, MET277D, MET277E, MET288D, MET288E, PHE210D, PHE210E, PHE228D, PHE228E, PHE232D, PHE232E, PHE322D, PHE322E, PRO145D, PRO145E, PRO209D, PRO209E, PRO219D, PRO219E, SER142D, SER142E, SER215D, SER215E, SER229D, SER229E, SER321D, SER321E, THR211D, THR211E, THR217D, THR217E, THR221D, THR221E, THR233D, THR233E, THR317D, THR317E, TRP269D, TRP269E, TRP284D, TRP284E, TRP315D, TRP315E, TYR147D, TYR147E, TYR234D, TYR234E, TYR250D, TYR250E, TYR274D, TYR274E, TYR279D, TYR279E, TYR366D, TYR366E, TYR369D, TYR369E, VAL138D, VAL138E, VAL141D, VAL141E, VAL200D, VAL200E, VAL224D, VAL224E, VAL242D, VAL242E, VAL248D, VAL248E, VAL273D, VAL273E, VAL291D, VAL291E, VAL296D, VAL296E, VAL320D, VAL320E
• E-F: ALA256E, ALA256F, ARG167E, ARG167F, ARG23E, ARG23F, ARG257E, ARG257F, ARG261E, ARG261F, ARG347E, ARG347F, ASN170E, ASN170F, ASN29E, ASN29F, ASN333E, ASN333F, ASP21E, ASP21F, ASP255E, ASP255F, GLN28E, GLN28F, GLN56E, GLN56F, GLU164E, GLU164F, GLU20E, GLU20F, GLU22E, GLU22F, GLU258E, GLU258F, GLU308E, GLU310E, GLU310F, GLU335E, GLU349E, GLU349F, GLU59E, GLU59F, GLU60E, GLU60F, GLY304E, GLY304F, GLY62E, GLY62F, HIS307E, HIS307F, ILE18E, ILE18F, LEU16E, LEU16F, LEU305F, LEU343E, LEU343F, LYS15E, LYS15F, LYS264E, LYS264F, LYS26E, LYS26F, LYS309E, LYS309F, LYS318E, LYS318F, LYS336E, LYS336F, MET168E, MET168F, MET169E, MET169F, MET1E, MET1F, MET24E, MET24F, MET27E, MET27F, PHE2E, PHE2F, PHE30E, PHE30F, PHE311E, PHE311F, PHE329E, PHE329F, PHE57E, PHE57F, PRO314E, PRO314F, PRO330E, PRO330F, SER17E, SER17F, SER254E, SER254F, SER31E, SER31F, THR61E, THR61F, TYR63E, TYR63F, VAL25E, VAL25F, VAL313E, VAL313F, VAL328E, VAL328F
• F-G: ALA139F, ALA139G, ALA191F, ALA191G, ALA249F, ALA249G, ALA270F, ALA270G, ALA276F, ALA276G, ALA278F, ALA278G, ALA282F, ALA282G, ALA289F, ALA289G, ALA290F, ALA290G, ALA324F, ALA324G, ARG140F, ARG140G, ARG149F, ARG149G, ARG193F, ARG193G, ARG214F, ARG214G, ARG240F, ARG240G, ARG272F, ARG272G, ARG275F, ARG275G, ARG319F, ARG319G, ASN101G, ASN146F, ASN146G, ASN201F, ASN201G, ASN202F, ASN202G, ASN244F, ASN244G, ASP137F, ASP137G, ASP199F, ASP199G, ASP205F, ASP205G, ASP207F, ASP207G, ASP225F, ASP225G, ASP267F, ASP267G, ASP371F, ASP371G, CYS227F, CYS227G, GLN148F, GLN148G, GLN222F, GLN222G, GLN280F, GLN280G, GLU103G, GLU136F, GLU136G, GLU235F, GLU235G, GLU236F, GLU236G, GLU268F, GLU268G, GLU295F, GLU295G, GLY102G, GLY143F, GLY143G, GLY206F, GLY206G, GLY208F, GLY208G, GLY216F, GLY216G, GLY230F, GLY245F, GLY245G, GLY246F, GLY246G, GLY252F, GLY252G, GLY266F, GLY286F, GLY286G, GLY294F, GLY294G, GLY372F, GLY372G, HIS144F, HIS144G, ILE152F, ILE152G, ILE198F, ILE198G, ILE241F, ILE241G, ILE281F, ILE281G, ILE285F, ILE285G, ILE299F, ILE299G, ILE316F, ILE316G, ILE323F, ILE323G, ILE373G, LEU204F, LEU204G, LEU218F, LEU218G, LEU220F, LEU220G, LEU223F, LEU223G, LEU226F, LEU226G, LEU247F, LEU247G, LEU251F, LEU251G, LEU292F, LEU292G, LEU370F, LEU370G, LYS150F, LYS150G, LYS231F, LYS231G, LYS238F, LYS238G, LYS239F, LYS239G, LYS271F, LYS271G, LYS283F, LYS283G, LYS287F, LYS287G, LYS293F, LYS293G, LYS318F, LYS318G, MET135F, MET135G, MET237F, MET237G, MET277F, MET277G, MET288F, MET288G, PHE210F, PHE210G, PHE228F, PHE228G, PHE232F, PHE232G, PHE322F, PHE322G, PRO145F, PRO145G, PRO209F, PRO209G, PRO219F, PRO219G, SER142F, SER142G, SER151F, SER215F, SER215G, SER229F, SER229G, SER321F, SER321G, THR211F, THR211G, THR217F, THR217G, THR221F, THR221G, THR233F, THR233G, THR317F, THR317G, TRP269F, TRP269G, TRP284F, TRP284G, TRP315F, TRP315G, TYR147F, TYR147G, TYR234F, TYR234G, TYR250F, TYR250G, TYR274F, TYR274G, TYR279F, TYR279G, TYR366F, TYR366G, TYR369F, TYR369G, VAL138F, VAL138G, VAL141F, VAL141G, VAL200F, VAL200G, VAL224F, VAL224G, VAL242F, VAL242G, VAL248F, VAL248G, VAL273F, VAL273G, VAL291F, VAL291G, VAL296F, VAL296G, VAL320F, VAL320G
• G-H: ALA166G, ALA256G, ALA256H, ALA306G, ALA306H, ARG167G, ARG167H, ARG23G, ARG23H, ARG257G, ARG257H, ARG261G, ARG261H, ARG344G, ARG347G, ARG347H, ASN170G, ASN170H, ASN29G, ASN29H, ASN333G, ASN333H, ASP21G, ASP21H, ASP255G, ASP255H, GLN28G, GLN28H, GLN56G, GLU164G, GLU164H, GLU20G, GLU20H, GLU22G, GLU22H, GLU258G, GLU258H, GLU308G, GLU308H, GLU310G, GLU310H, GLU335G, GLU335H, GLU349G, GLU349H, GLU60G, GLU60H, GLY303G, GLY304G, GLY304H, GLY331G, GLY331H, GLY62G, GLY62H, HIS307G, HIS307H, ILE18G, ILE18H, ILE316H, LEU16G, LEU16H, LEU301H, LEU305G, LEU305H, LEU327G, LEU327H, LEU340G, LEU340H, LEU343G, LEU343H, LYS15G, LYS15H, LYS163G, LYS171G, LYS264G, LYS264H, LYS26G, LYS26H, LYS309G, LYS309H, LYS318G, LYS318H, LYS336G, LYS336H, MET168G, MET168H, MET169G, MET169H, MET1G, MET1H, MET24G, MET24H, MET27G, MET27H, PHE19H, PHE298G, PHE298H, PHE2G, PHE2H, PHE30G, PHE30H, PHE329G, PHE329H, PHE57G, PHE57H, PRO314G, PRO314H, PRO325G, PRO325H, PRO330G, PRO330H, SER13H, SER17G, SER17H, SER254H, SER31G, SER31H, SER321G, SER321H, SER332G, THR317G, THR317H, THR61G, THR61H, TRP315H, TYR63G, TYR63H, VAL165G, VAL165H, VAL25G, VAL25H, VAL260G, VAL300H, VAL313G, VAL313H, VAL326G, VAL326H, VAL328G, VAL328H