2G04

crystal structure of fatty acid-coa racemase from mycobacterium tuberculosis h37rv

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 440
  • Norm. En. per Res.: -5.8514
• Hub Node: C(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	-297.1252	-397.5505	-1879.95	-2574.6256	440	119	65	76011	32	77	63
A-C	0.0	-8.5264	-2.9957	-11.5222	21	0	0	240	1	15	13
B-C	0.0	0.0	-0.013	-0.013	2	0	0	7	0	1	4
B-E	0.0	0.0	-0.0125	-0.0125	2	0	0	8	0	1	3
B-F	-5.0676	-11.1933	-5.5218	-21.7828	22	0	0	367	1	16	15
C-D	-310.0656	-398.9459	-1848.66	-2557.6714	442	118	64	75722	30	79	63
C-E	0.0	0.0	-0.0026	-0.0026	2	0	0	2	0	2	2
C-F	0.0	-15.5443	-8.0261	-23.5704	22	0	0	403	0	11	6
D-E	0.0	-5.4263	-0.2839	-5.7102	11	0	0	70	0	5	2
E-F	-307.5535	-400.8313	-1844.52	-2552.9048	439	135	61	75716	31	80	61

Interface residues

• A-B: ALA111A, ALA111B, ALA123A, ALA123B, ALA126A, ALA126B, ALA138A, ALA138B, ALA140A, ALA140B, ALA141A, ALA141B, ALA145A, ALA145B, ALA157A, ALA157B, ALA173A, ALA173B, ALA188A, ALA188B, ALA189A, ALA189B, ALA198A, ALA198B, ALA223A, ALA223B, ALA238A, ALA238B, ALA241A, ALA241B, ALA24A, ALA24B, ALA278A, ALA278B, ALA294A, ALA294B, ALA298A, ALA298B, ALA305A, ALA305B, ALA309A, ALA309B, ALA310A, ALA310B, ALA317A, ALA317B, ALA330A, ALA330B, ALA331A, ALA331B, ALA333A, ALA333B, ALA8A, ALA8B, ARG107A, ARG107B, ARG112A, ARG112B, ARG147A, ARG147B, ARG177A, ARG177B, ARG179A, ARG179B, ARG211A, ARG211B, ARG214A, ARG214B, ARG227A, ARG227B, ARG286A, ARG286B, ARG318A, ARG318B, ARG335A, ARG335B, ARG338A, ARG338B, ARG51A, ARG51B, ARG56A, ARG56B, ARG87A, ARG87B, ASN131A, ASN131B, ASN154A, ASN154B, ASN311A, ASN311B, ASN312A, ASN312B, ASP119A, ASP119B, ASP129A, ASP129B, ASP146A, ASP146B, ASP158A, ASP158B, ASP187A, ASP187B, ASP192A, ASP192B, ASP212A, ASP212B, ASP220A, ASP220B, ASP297A, ASP297B, ASP30A, ASP30B, ASP313A, ASP313B, ASP52A, ASP52B, ASP80A, ASP80B, CYS228A, CYS228B, CYS299A, CYS299B, GLN118A, GLN118B, GLN135A, GLN135B, GLN184A, GLN184B, GLN199A, GLN199B, GLN245A, GLN245B, GLN328A, GLN328B, GLN329A, GLN329B, GLU176A, GLU176B, GLU178A, GLU178B, GLU215A, GLU215B, GLU230A, GLU230B, GLU243A, GLU243B, GLU308A, GLU308B, GLY115A, GLY115B, GLY117A, GLY117B, GLY120A, GLY120B, GLY127A, GLY127B, GLY137A, GLY137B, GLY143A, GLY143B, GLY160A, GLY160B, GLY161A, GLY161B, GLY162A, GLY162B, GLY169A, GLY169B, GLY181A, GLY181B, GLY183A, GLY183B, GLY193A, GLY193B, GLY19A, GLY19B, GLY206A, GLY206B, GLY208A, GLY208B, GLY221A, GLY221B, GLY222A, GLY222B, GLY234A, GLY234B, GLY240A, GLY240B, GLY295A, GLY295B, GLY326A, GLY326B, GLY5A, GLY5B, GLY9A, GLY9B, HIS128A, HIS128B, HIS23A, HIS23B, HIS314A, HIS314B, HIS55A, HIS55B, ILE109A, ILE109B, ILE113A, ILE113B, ILE130A, ILE130B, ILE170A, ILE170B, ILE18A, ILE18B, ILE207A, ILE207B, ILE242A, ILE242B, ILE322A, ILE322B, LEU108A, LEU108B, LEU122A, LEU122B, LEU133A, LEU133B, LEU139A, LEU139B, LEU153A, LEU153B, LEU155A, LEU155B, LEU165A, LEU165B, LEU167A, LEU167B, LEU168A, LEU168B, LEU174A, LEU174B, LEU197A, LEU197B, LEU210A, LEU210B, LEU218A, LEU218B, LEU219A, LEU219B, LEU28A, LEU28B, LEU304A, LEU304B, LEU315A, LEU315B, LEU31A, LEU31B, LEU53A, LEU53B, LEU54A, LEU54B, LEU7A, LEU7B, LYS11A, LYS11B, LYS205A, LYS205B, LYS235A, LYS235B, LYS316A, LYS316B, MET150A, MET150B, MET164A, MET164B, MET190A, MET190B, MET200A, MET200B, MET201A, MET201B, MET204A, MET204B, MET237A, MET237B, MET26A, MET26B, MET46A, MET46B, PHE110A, PHE110B, PHE142A, PHE142B, PHE159A, PHE159B, PHE217A, PHE217B, PHE225A, PHE225B, PHE246A, PHE246B, PHE293A, PHE293B, PHE336A, PHE336B, PRO106A, PRO106B, PRO121A, PRO121B, PRO148A, PRO148B, PRO149A, PRO149B, PRO151A, PRO151B, PRO152A, PRO152B, PRO20A, PRO20B, PRO224A, PRO224B, PRO22A, PRO22B, PRO302A, PRO302B, PRO332A, PRO332B, PRO334A, PRO334B, PRO340A, PRO340B, PRO347A, PRO347B, PRO47A, PRO47B, PRO6A, PRO6B, PRO88A, PRO88B, PRO98A, PRO98B, SER124A, SER124B, SER134A, SER134B, SER163A, SER163B, SER180A, SER180B, SER195A, SER195B, SER209A, SER209B, SER216A, SER216B, SER307A, SER307B, SER319A, SER319B, SER337A, SER337B, SER48A, SER48B, THR114A, THR114B, THR125A, THR125B, THR136A, THR136B, THR203A, THR203B, THR231A, THR231B, THR290A, THR290B, THR296A, THR296B, THR301A, THR301B, THR320A, THR320B, THR323B, THR339A, THR339B, TRP116A, TRP116B, TRP202A, TRP202B, TRP306A, TRP306B, TYR132A, TYR132B, TYR144A, TYR144B, TYR175A, TYR175B, TYR226A, TYR226B, TYR229A, TYR229B, TYR236A, TYR236B, TYR274A, TYR274B, VAL10A, VAL10B, VAL156A, VAL156B, VAL166A, VAL166B, VAL171A, VAL171B, VAL172A, VAL172B, VAL182A, VAL182B, VAL185A, VAL185B, VAL186A, VAL186B, VAL191A, VAL191B, VAL194A, VAL194B, VAL196A, VAL196B, VAL239A, VAL239B, VAL27A, VAL27B, VAL300A, VAL300B, VAL303A, VAL303B, VAL321A, VAL321B, VAL327A, VAL327B, VAL344A, VAL344B, VAL81A
• A-C: ALA102A, ARG112A, ARG284C, ARG291C, ASN311C, ASP100A, ASP119A, ASP287C, ASP313C, ASP99A, GLN118A, GLU288C, GLU92A, GLY120A, GLY89A, GLY97A, LYS316C, PRO98A, SER103A, VAL185A, VAL292C
• B-C: ALA317B, ARG284C
• B-E: ALA317E, ARG284B
• B-F: ALA123F, ARG112F, ARG284B, ARG291B, ARG93F, ASP100F, ASP119F, ASP287B, ASP313B, ASP99F, GLN118F, GLU288B, GLU92F, GLY120F, GLY89F, GLY97F, LYS316B, PRO98F, SER103F, THR285B, VAL185F, VAL292B
• C-D: ALA111C, ALA111D, ALA123C, ALA123D, ALA126C, ALA126D, ALA138C, ALA138D, ALA140C, ALA140D, ALA141C, ALA141D, ALA145C, ALA145D, ALA157C, ALA157D, ALA173C, ALA173D, ALA188C, ALA188D, ALA189C, ALA189D, ALA198C, ALA198D, ALA223C, ALA223D, ALA238C, ALA238D, ALA241C, ALA241D, ALA24C, ALA24D, ALA278C, ALA278D, ALA294C, ALA294D, ALA298C, ALA298D, ALA305C, ALA305D, ALA309C, ALA309D, ALA310C, ALA310D, ALA317C, ALA317D, ALA330C, ALA330D, ALA331C, ALA331D, ALA333C, ALA333D, ALA8C, ALA8D, ARG107C, ARG107D, ARG112C, ARG112D, ARG147C, ARG147D, ARG177C, ARG177D, ARG179C, ARG179D, ARG211C, ARG211D, ARG214C, ARG214D, ARG227C, ARG227D, ARG286C, ARG286D, ARG318C, ARG318D, ARG335C, ARG335D, ARG338C, ARG338D, ARG51C, ARG51D, ARG56C, ARG56D, ARG87C, ARG87D, ASN131C, ASN131D, ASN154C, ASN154D, ASN311C, ASN311D, ASN312C, ASN312D, ASP119C, ASP119D, ASP129C, ASP129D, ASP146C, ASP146D, ASP158C, ASP158D, ASP187C, ASP187D, ASP192C, ASP192D, ASP212C, ASP212D, ASP220C, ASP220D, ASP297C, ASP297D, ASP30C, ASP30D, ASP313C, ASP313D, ASP52C, ASP52D, ASP80C, ASP80D, CYS228C, CYS228D, CYS299C, CYS299D, GLN118C, GLN118D, GLN135C, GLN135D, GLN184C, GLN184D, GLN199C, GLN199D, GLN245C, GLN245D, GLN328C, GLN328D, GLN329C, GLN329D, GLU176C, GLU176D, GLU178C, GLU178D, GLU215C, GLU215D, GLU230C, GLU230D, GLU243C, GLU243D, GLU308C, GLU308D, GLU49C, GLU49D, GLY115C, GLY115D, GLY117C, GLY117D, GLY120C, GLY120D, GLY127C, GLY127D, GLY137C, GLY137D, GLY143C, GLY143D, GLY160C, GLY160D, GLY161C, GLY161D, GLY162C, GLY162D, GLY169C, GLY169D, GLY181C, GLY181D, GLY183C, GLY183D, GLY193C, GLY193D, GLY19C, GLY19D, GLY206C, GLY206D, GLY208C, GLY208D, GLY221C, GLY221D, GLY222C, GLY222D, GLY234C, GLY234D, GLY240C, GLY240D, GLY295C, GLY295D, GLY326C, GLY326D, GLY5C, GLY5D, GLY9C, GLY9D, HIS128C, HIS128D, HIS23C, HIS23D, HIS314C, HIS314D, HIS55C, HIS55D, ILE109C, ILE109D, ILE113C, ILE113D, ILE130C, ILE130D, ILE170C, ILE170D, ILE18C, ILE18D, ILE207C, ILE207D, ILE242C, ILE242D, ILE322C, ILE322D, LEU108C, LEU108D, LEU122C, LEU122D, LEU133C, LEU133D, LEU139C, LEU139D, LEU153C, LEU153D, LEU155C, LEU155D, LEU165C, LEU165D, LEU167C, LEU167D, LEU168C, LEU168D, LEU174C, LEU174D, LEU197C, LEU197D, LEU210C, LEU210D, LEU218C, LEU218D, LEU219C, LEU219D, LEU28C, LEU28D, LEU304C, LEU304D, LEU315C, LEU315D, LEU31C, LEU31D, LEU53C, LEU53D, LEU54C, LEU54D, LEU7C, LEU7D, LYS11C, LYS11D, LYS205C, LYS205D, LYS235C, LYS235D, LYS316C, LYS316D, MET150C, MET150D, MET164C, MET164D, MET190C, MET190D, MET200C, MET200D, MET201C, MET201D, MET204C, MET204D, MET237C, MET237D, MET26C, MET26D, MET46C, MET46D, PHE110C, PHE110D, PHE142C, PHE142D, PHE159C, PHE159D, PHE217C, PHE217D, PHE225C, PHE225D, PHE246C, PHE246D, PHE293C, PHE293D, PHE336C, PHE336D, PRO106C, PRO106D, PRO121C, PRO121D, PRO148C, PRO148D, PRO149C, PRO149D, PRO151C, PRO151D, PRO152C, PRO152D, PRO20C, PRO20D, PRO224C, PRO224D, PRO22C, PRO22D, PRO302C, PRO302D, PRO332C, PRO332D, PRO334C, PRO334D, PRO340C, PRO340D, PRO347C, PRO347D, PRO47C, PRO47D, PRO6C, PRO6D, PRO88C, PRO88D, PRO98C, PRO98D, SER124C, SER124D, SER134C, SER134D, SER163C, SER163D, SER180C, SER180D, SER195C, SER195D, SER209C, SER209D, SER216C, SER216D, SER307C, SER307D, SER319C, SER319D, SER337C, SER337D, SER48C, SER48D, THR114C, THR114D, THR125C, THR125D, THR136C, THR136D, THR203C, THR203D, THR231C, THR231D, THR290C, THR290D, THR296C, THR296D, THR301C, THR301D, THR320C, THR320D, THR323D, THR339C, THR339D, TRP116C, TRP116D, TRP202C, TRP202D, TRP306C, TRP306D, TYR132C, TYR132D, TYR144C, TYR144D, TYR175C, TYR175D, TYR226C, TYR226D, TYR229C, TYR229D, TYR236C, TYR236D, TYR274C, TYR274D, VAL10C, VAL10D, VAL156C, VAL156D, VAL166C, VAL166D, VAL171C, VAL171D, VAL172C, VAL172D, VAL182C, VAL182D, VAL185C, VAL185D, VAL186C, VAL186D, VAL191C, VAL191D, VAL194C, VAL194D, VAL196C, VAL196D, VAL239C, VAL239D, VAL27C, VAL27D, VAL300C, VAL300D, VAL303C, VAL303D, VAL321C, VAL321D, VAL327C, VAL327D, VAL344C, VAL344D, VAL81C
• C-E: ARG147C, ARG179E
• C-F: ALA102F, ALA278C, ALA282C, ALA77F, ARG107F, ARG280C, ASN105F, ASP275C, GLN272C, GLU230C, GLU279C, GLY181F, ILE276C, LYS11F, LYS78F, PRO106F, SER103F, SER283C, TRP359F, TYR274C, VAL104F, VAL182F
• D-E: ARG107E, ARG147D, ARG179E, ASN105E, ASP275D, GLN272D, GLU279D, PRO106E, SER103E, TYR274D, VAL104E
• E-F: ALA111E, ALA111F, ALA123E, ALA123F, ALA126E, ALA126F, ALA138E, ALA138F, ALA140E, ALA140F, ALA141E, ALA141F, ALA145E, ALA145F, ALA157E, ALA157F, ALA173E, ALA173F, ALA188E, ALA188F, ALA189E, ALA189F, ALA198E, ALA198F, ALA223E, ALA223F, ALA238E, ALA238F, ALA241E, ALA241F, ALA24E, ALA24F, ALA278E, ALA278F, ALA294E, ALA294F, ALA298E, ALA298F, ALA305E, ALA305F, ALA309E, ALA309F, ALA310E, ALA310F, ALA317E, ALA317F, ALA330E, ALA330F, ALA331E, ALA331F, ALA333E, ALA333F, ALA8E, ALA8F, ARG107E, ARG107F, ARG112E, ARG112F, ARG147E, ARG147F, ARG177E, ARG177F, ARG179E, ARG179F, ARG211E, ARG211F, ARG214E, ARG214F, ARG227E, ARG227F, ARG286E, ARG286F, ARG318E, ARG318F, ARG335E, ARG335F, ARG338E, ARG338F, ARG51E, ARG51F, ARG56E, ARG56F, ARG87E, ARG87F, ASN131E, ASN131F, ASN154E, ASN154F, ASN311E, ASN311F, ASN312E, ASN312F, ASP119E, ASP119F, ASP129E, ASP129F, ASP146E, ASP146F, ASP158E, ASP158F, ASP187E, ASP187F, ASP192E, ASP192F, ASP212E, ASP212F, ASP220E, ASP220F, ASP297E, ASP297F, ASP30E, ASP30F, ASP313E, ASP313F, ASP52E, ASP52F, ASP80E, ASP80F, CYS228E, CYS228F, CYS299E, CYS299F, GLN118E, GLN118F, GLN135E, GLN135F, GLN184E, GLN184F, GLN199E, GLN199F, GLN245E, GLN245F, GLN328E, GLN328F, GLN329E, GLN329F, GLU176E, GLU176F, GLU178E, GLU178F, GLU215E, GLU215F, GLU230E, GLU230F, GLU243E, GLU243F, GLU308E, GLU308F, GLU49E, GLU49F, GLY115E, GLY115F, GLY117E, GLY117F, GLY120E, GLY120F, GLY127E, GLY127F, GLY137E, GLY137F, GLY143E, GLY143F, GLY160E, GLY160F, GLY161E, GLY161F, GLY162E, GLY162F, GLY169E, GLY169F, GLY181E, GLY181F, GLY183E, GLY183F, GLY193E, GLY193F, GLY19E, GLY19F, GLY206E, GLY206F, GLY208E, GLY208F, GLY221E, GLY221F, GLY222E, GLY222F, GLY234E, GLY234F, GLY240E, GLY240F, GLY295E, GLY295F, GLY326E, GLY5E, GLY5F, GLY9E, GLY9F, HIS128E, HIS128F, HIS23E, HIS23F, HIS314E, HIS314F, HIS55E, HIS55F, ILE109E, ILE109F, ILE113E, ILE113F, ILE130E, ILE130F, ILE170E, ILE170F, ILE18E, ILE18F, ILE207E, ILE207F, ILE242E, ILE242F, ILE322E, ILE322F, LEU108E, LEU108F, LEU122E, LEU122F, LEU133E, LEU133F, LEU139E, LEU139F, LEU153E, LEU153F, LEU155E, LEU155F, LEU165E, LEU165F, LEU167E, LEU167F, LEU168E, LEU168F, LEU174E, LEU174F, LEU197E, LEU197F, LEU210E, LEU210F, LEU218E, LEU218F, LEU219E, LEU219F, LEU28E, LEU28F, LEU304E, LEU304F, LEU315E, LEU315F, LEU31E, LEU31F, LEU53E, LEU53F, LEU54E, LEU54F, LEU7E, LEU7F, LYS11E, LYS205E, LYS205F, LYS235E, LYS235F, LYS316E, LYS316F, MET150E, MET150F, MET164E, MET164F, MET190E, MET190F, MET200E, MET200F, MET201E, MET201F, MET204E, MET204F, MET237E, MET237F, MET26E, MET26F, MET46E, MET46F, PHE110E, PHE110F, PHE142E, PHE142F, PHE159E, PHE159F, PHE217E, PHE217F, PHE225E, PHE225F, PHE246E, PHE246F, PHE293E, PHE293F, PHE336E, PHE336F, PRO106E, PRO106F, PRO121E, PRO121F, PRO148E, PRO148F, PRO149E, PRO149F, PRO151E, PRO151F, PRO152E, PRO152F, PRO20E, PRO20F, PRO224E, PRO22E, PRO22F, PRO302E, PRO302F, PRO332E, PRO332F, PRO334E, PRO334F, PRO340E, PRO340F, PRO347E, PRO347F, PRO47E, PRO47F, PRO6E, PRO6F, PRO88E, PRO88F, PRO98E, PRO98F, SER124E, SER124F, SER134E, SER134F, SER163E, SER163F, SER180E, SER180F, SER195E, SER195F, SER209E, SER209F, SER216E, SER216F, SER307E, SER307F, SER319E, SER319F, SER337E, SER337F, SER48E, SER48F, THR114E, THR114F, THR125E, THR125F, THR136E, THR136F, THR203E, THR203F, THR231E, THR231F, THR290E, THR290F, THR296E, THR296F, THR301E, THR301F, THR320E, THR320F, THR323F, THR339E, THR339F, TRP116E, TRP116F, TRP202E, TRP202F, TRP306E, TRP306F, TYR132E, TYR132F, TYR144E, TYR144F, TYR175E, TYR175F, TYR226E, TYR226F, TYR229E, TYR229F, TYR236E, TYR236F, TYR274E, TYR274F, VAL10E, VAL10F, VAL156E, VAL156F, VAL166E, VAL166F, VAL171E, VAL171F, VAL172E, VAL172F, VAL182E, VAL182F, VAL185E, VAL185F, VAL186E, VAL186F, VAL191E, VAL191F, VAL194E, VAL194F, VAL196E, VAL196F, VAL239E, VAL239F, VAL27E, VAL27F, VAL300E, VAL300F, VAL303E, VAL303F, VAL321E, VAL321F, VAL327E, VAL327F, VAL344E, VAL344F, VAL81E