3CIS

the crystal structure of rv2623 from mycobacterium tuberculosis

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-G
  • Int. Res.: 61
  • Norm. En. per Res.: -3.1583
• Hub Node: A(4)

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	-5.4634	37.069	-454.036	-422.4304	223	18	8	19900	0	31	33
A-C	-19.6168	-78.5353	-134.31	-232.4621	78	7	4	6757	4	18	24
A-D	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	0
A-E	-40.3944	-34.0723	-104.929	-179.3957	60	8	0	3988	3	29	31
B-E	-15.7495	-7.208	24.4005	1.443	21	4	0	957	2	9	8
C-D	-4.9579	38.3509	-473.506	-440.1129	223	12	9	20347	0	30	33
C-E	0.0	0.0	-0.123	-0.123	9	0	0	43	0	0	0
C-G	-45.9986	-36.0518	-110.606	-192.6564	61	10	0	4033	3	30	29
C-H	-16.1323	-6.992	3.5151	-19.6092	21	6	0	998	1	9	8
E-F	0.0	25.42	-353.051	-327.631	181	7	6	15523	0	27	27
E-G	-19.0945	-69.0357	-124.158	-212.2882	82	15	4	6794	3	18	26
G-H	0.0	26.8661	-407.691	-380.8249	211	10	5	17782	0	26	28

Interface residues

• A-B: ALA100A, ALA100B, ALA192A, ALA192B, ALA195A, ALA195B, ALA211A, ALA211B, ALA216A, ALA216B, ALA221A, ALA221B, ALA246A, ALA246B, ALA270A, ALA270B, ALA285A, ALA285B, ALA49A, ALA49B, ALA99A, ALA99B, ARG123A, ARG123B, ARG127A, ARG127B, ARG138A, ARG138B, ARG223A, ARG223B, ARG238B, ARG242A, ARG247A, ARG247B, ARG266A, ARG266B, ARG62A, ARG62B, ASP167A, ASP167B, ASP16A, ASP16B, ASP198A, ASP198B, ASP200A, ASP200B, ASP208A, ASP243B, GLN213A, GLN213B, GLN218A, GLN218B, GLN244A, GLN244B, GLN248A, GLN248B, GLN251A, GLN251B, GLN283A, GLN283B, GLN64A, GLN64B, GLU203A, GLU203B, GLU217A, GLU217B, GLU222A, GLU222B, GLU279A, GLU279B, GLU47A, GLU53A, GLU53B, GLY122A, GLY122B, GLY126A, GLY126B, GLY130A, GLY130B, GLY135A, GLY135B, GLY168A, GLY168B, GLY206A, GLY206B, GLY267A, GLY267B, GLY268A, GLY268B, GLY271A, GLY271B, GLY275A, GLY275B, GLY59A, GLY59B, HIS139A, HIS139B, HIS194A, HIS194B, HIS42A, HIS67A, HIS67B, ILE207A, ILE207B, LEU128A, LEU128B, LEU129A, LEU129B, LEU136A, LEU136B, LEU137B, LEU193A, LEU193B, LEU220A, LEU220B, LEU224A, LEU224B, LEU249A, LEU249B, LEU273A, LEU273B, LEU284A, LEU284B, LEU52A, LEU52B, LEU56A, LEU56B, LEU61A, LEU61B, MET215A, MET215B, MET272A, MET272B, PRO102A, PRO102B, PRO125A, PRO125B, PRO205A, PRO205B, PRO245A, PRO245B, PRO46A, PRO55A, PRO55B, PRO57A, PRO57B, PRO58B, SER121A, SER121B, SER131A, SER131B, SER133A, SER134A, SER134B, SER169A, SER169B, SER172A, SER172B, SER197A, SER197B, SER202A, SER202B, SER214A, SER214B, SER276A, SER276B, SER45A, SER45B, THR103A, THR103B, THR212A, THR212B, THR280A, THR280B, THR50A, THR50B, TRP124A, TRP124B, TRP196A, TRP196B, TRP204A, TRP204B, TRP209A, TRP209B, TRP51A, TRP51B, TRP63A, TRP63B, TYR269A, TYR269B, VAL101A, VAL101B, VAL105A, VAL105B, VAL132A, VAL132B, VAL166A, VAL166B, VAL199A, VAL199B, VAL201A, VAL201B, VAL219A, VAL219B, VAL239B, VAL240A, VAL240B, VAL250A, VAL250B, VAL274A, VAL274B, VAL277A, VAL277B, VAL281A, VAL281B, VAL44A, VAL44B, VAL48A, VAL48B, VAL54A, VAL54B, VAL60A, VAL60B
• A-C: ALA98A, ALA98C, ALA99A, ALA99C, ARG62A, ARG62C, ARG69A, ARG69C, ASP106A, ASP106C, ASP110A, ASP110C, ASP66A, ASP66C, GLN64A, GLN64C, GLN65A, GLN65C, GLU47A, GLU47C, GLU94A, GLU94C, GLY59A, GLY59C, HIS70A, HIS92A, HIS92C, ILE11A, ILE11C, ILE95A, ILE95C, LEU104A, LEU104C, LEU40A, LEU40C, LEU56A, LEU56C, LEU61A, LEU61C, LEU8A, LEU8C, LYS109A, LYS109C, MET107A, MET107C, PRO102A, PRO102C, PRO46A, PRO46C, PRO57A, PRO57C, PRO58A, PRO58C, PRO97A, PRO97C, SER108A, SER45A, SER45C, SER7A, SER7C, SER93A, SER93C, THR103A, THR103C, THR39A, THR39C, TRP63A, TRP63C, VAL105A, VAL105C, VAL41A, VAL41C, VAL44A, VAL44C, VAL60A, VAL60C, VAL96A, VAL96C
• A-D: ALA270D, PRO55A
• A-E: ALA19A, ALA235E, ALA75A, ALA86E, ARG123A, ARG185E, ARG186E, ARG25A, ARG34E, ARG69A, ARG85E, ASN187E, ASN233E, ASP149A, ASP16A, ASP66A, ASP73A, ASP74A, GLN159E, GLN21A, GLN228E, GLN81A, GLU150A, GLU32E, GLU80A, GLU80E, GLY120A, GLY122A, GLY126A, GLY87E, HIS156E, HIS67A, HIS70A, ILE36E, ILE72A, LEU119A, LEU33E, LEU71A, LEU76A, LEU84E, LYS35E, LYS77A, PRO125A, PRO18A, PRO232E, PRO37E, PRO88E, PRO89E, SER121A, SER17A, SER184E, SER83E, THR90E, TRP124A, TRP63A, TYR231E, VAL234E, VAL24A, VAL78A, VAL79A
• B-E: ALA225E, ARG185E, ARG230E, ARG242B, ARG247B, ARG252B, ARG34E, ASN233E, ASP181E, ASP200B, GLN228E, GLN244B, GLN248B, GLN251B, GLU203B, GLU229E, GLY226E, PRO232E, SER202B, TRP227E, TYR231E
• C-D: ALA100C, ALA100D, ALA192C, ALA192D, ALA195C, ALA195D, ALA211C, ALA211D, ALA216C, ALA216D, ALA221C, ALA221D, ALA246C, ALA246D, ALA270C, ALA270D, ALA285C, ALA285D, ALA49C, ALA49D, ALA99C, ALA99D, ARG123C, ARG123D, ARG127C, ARG127D, ARG138C, ARG138D, ARG223C, ARG223D, ARG238D, ARG242C, ARG247C, ARG247D, ARG266C, ARG266D, ARG62C, ARG62D, ASP167C, ASP167D, ASP16C, ASP16D, ASP198C, ASP198D, ASP200C, ASP200D, ASP208C, ASP243D, GLN213C, GLN213D, GLN218C, GLN218D, GLN244C, GLN244D, GLN248C, GLN248D, GLN251C, GLN251D, GLN283C, GLN283D, GLN64C, GLN64D, GLU203C, GLU203D, GLU217C, GLU217D, GLU222C, GLU222D, GLU279C, GLU279D, GLU47C, GLU47D, GLU53C, GLU53D, GLY122C, GLY122D, GLY126C, GLY126D, GLY130C, GLY130D, GLY135C, GLY135D, GLY168C, GLY168D, GLY206C, GLY206D, GLY267C, GLY267D, GLY268C, GLY268D, GLY271C, GLY271D, GLY275C, GLY275D, GLY59C, GLY59D, HIS139C, HIS139D, HIS194C, HIS194D, HIS42C, HIS67C, HIS67D, ILE207C, ILE207D, LEU128C, LEU128D, LEU129C, LEU129D, LEU136C, LEU136D, LEU137D, LEU193C, LEU193D, LEU220C, LEU220D, LEU224C, LEU224D, LEU249C, LEU249D, LEU273C, LEU273D, LEU284C, LEU284D, LEU52C, LEU52D, LEU56C, LEU56D, LEU61C, LEU61D, MET215C, MET215D, MET272C, MET272D, PRO102C, PRO102D, PRO125C, PRO125D, PRO205C, PRO205D, PRO245C, PRO245D, PRO46C, PRO55C, PRO55D, PRO57C, PRO57D, PRO58D, SER121C, SER121D, SER131C, SER131D, SER134C, SER134D, SER169C, SER169D, SER172C, SER172D, SER197C, SER197D, SER202C, SER202D, SER214C, SER214D, SER276C, SER276D, SER45C, SER45D, THR103C, THR103D, THR212C, THR212D, THR280C, THR280D, THR50C, THR50D, TRP124C, TRP124D, TRP196C, TRP196D, TRP204C, TRP204D, TRP209C, TRP209D, TRP51C, TRP51D, TRP63C, TRP63D, TYR269C, TYR269D, VAL101C, VAL101D, VAL105C, VAL105D, VAL132C, VAL132D, VAL166C, VAL166D, VAL199C, VAL199D, VAL201C, VAL201D, VAL219C, VAL219D, VAL239D, VAL240C, VAL240D, VAL250C, VAL250D, VAL274C, VAL274D, VAL277C, VAL277D, VAL281C, VAL281D, VAL44C, VAL44D, VAL48C, VAL48D, VAL54C, VAL54D, VAL60C, VAL60D
• C-E: ASN5E, HIS92C, HIS92E, PRO89C, PRO89E, SER7C, SER7E, THR90C, THR90E
• C-G: ALA19G, ALA235C, ALA75G, ALA86C, ARG123G, ARG127G, ARG185C, ARG186C, ARG25G, ARG34C, ARG69G, ARG85C, ASN187C, ASN233C, ASP149G, ASP16G, ASP66G, ASP73G, ASP74G, GLN159C, GLN21G, GLN228C, GLN81G, GLU150G, GLU32C, GLU80C, GLU80G, GLY120G, GLY122G, GLY126G, GLY87C, HIS156C, HIS67G, HIS70G, ILE36C, ILE72G, LEU119G, LEU33C, LEU71G, LEU76G, LEU84C, LYS35C, LYS77G, PRO125G, PRO157C, PRO18G, PRO232C, PRO37C, PRO88C, PRO89C, SER121G, SER17G, SER184C, SER83C, THR90C, TRP124G, TYR231C, VAL234C, VAL24G, VAL78G, VAL79G
• C-H: ALA225C, ARG185C, ARG230C, ARG242H, ARG247H, ARG252H, ARG34C, ASN233C, ASP181C, ASP200H, GLN228C, GLN244H, GLN248H, GLN251H, GLU203H, GLU229C, GLY226C, PRO232C, SER202H, TRP227C, TYR231C
• E-F: ALA192F, ALA195F, ALA211F, ALA216F, ALA221F, ALA246E, ALA246F, ALA270E, ALA270F, ALA285E, ALA285F, ALA49E, ALA99E, ALA99F, ARG123E, ARG123F, ARG127E, ARG127F, ARG138E, ARG138F, ARG223F, ARG238F, ARG242F, ARG247E, ARG247F, ARG266F, ARG62E, ARG62F, ASP167F, ASP16E, ASP16F, ASP198F, ASP200E, ASP200F, ASP208E, ASP208F, ASP243F, GLN213F, GLN218F, GLN244E, GLN244F, GLN248E, GLN248F, GLN251E, GLN251F, GLN283E, GLN283F, GLN64E, GLN64F, GLU203E, GLU203F, GLU217F, GLU222F, GLU279E, GLU279F, GLU47E, GLU53E, GLY122E, GLY122F, GLY126E, GLY126F, GLY130E, GLY130F, GLY135E, GLY135F, GLY168F, GLY206E, GLY206F, GLY267F, GLY268E, GLY268F, GLY271E, GLY271F, GLY275E, GLY275F, GLY59E, GLY59F, HIS139E, HIS139F, HIS194F, HIS42E, HIS67E, HIS67F, ILE207E, ILE207F, LEU128E, LEU128F, LEU129E, LEU129F, LEU136E, LEU136F, LEU193F, LEU220F, LEU224F, LEU249E, LEU249F, LEU273E, LEU273F, LEU284E, LEU284F, LEU52E, LEU56E, LEU56F, LEU61E, LEU61F, MET215F, MET272E, MET272F, PRO102E, PRO102F, PRO125E, PRO125F, PRO205E, PRO205F, PRO245E, PRO245F, PRO46E, PRO55E, PRO57E, PRO57F, PRO58F, SER121E, SER121F, SER131E, SER131F, SER134E, SER134F, SER169F, SER172F, SER197F, SER202E, SER202F, SER214F, SER276E, SER276F, SER45E, THR103E, THR212E, THR212F, THR280E, THR280F, THR50E, TRP124E, TRP124F, TRP196E, TRP196F, TRP204E, TRP204F, TRP209F, TRP51E, TRP63E, TRP63F, TYR269E, TYR269F, VAL101E, VAL101F, VAL105E, VAL105F, VAL132E, VAL132F, VAL166F, VAL199E, VAL199F, VAL201E, VAL201F, VAL219F, VAL240F, VAL250E, VAL250F, VAL274E, VAL274F, VAL277E, VAL277F, VAL281E, VAL281F, VAL44E, VAL44F, VAL48E, VAL54E, VAL60E, VAL60F
• E-G: ALA98E, ALA98G, ALA99E, ALA99G, ARG62E, ARG62G, ARG69E, ARG69G, ASP106E, ASP106G, ASP110E, ASP110G, ASP66E, ASP66G, GLN64E, GLN64G, GLN65E, GLN65G, GLU47E, GLU47G, GLU94E, GLU94G, GLY59E, GLY59G, HIS70E, HIS70G, HIS92E, HIS92G, ILE11E, ILE11G, ILE72E, ILE95E, ILE95G, LEU104E, LEU104G, LEU40E, LEU56E, LEU56G, LEU61E, LEU61G, LEU76E, LEU8E, LEU8G, LYS109E, LYS109G, MET107E, MET107G, PRO102E, PRO102G, PRO46E, PRO46G, PRO55E, PRO57E, PRO57G, PRO58E, PRO58G, PRO97E, PRO97G, SER108E, SER45E, SER45G, SER7E, SER7G, SER93E, SER93G, THR103E, THR103G, THR39E, THR39G, TRP63E, TRP63G, VAL105E, VAL105G, VAL41E, VAL41G, VAL44E, VAL44G, VAL60E, VAL60G, VAL91E, VAL96E, VAL96G
• G-H: ALA100H, ALA192G, ALA192H, ALA195G, ALA195H, ALA211H, ALA216G, ALA216H, ALA221G, ALA221H, ALA246G, ALA246H, ALA270G, ALA270H, ALA285G, ALA285H, ALA49G, ALA99G, ALA99H, ARG123G, ARG123H, ARG127G, ARG127H, ARG138G, ARG138H, ARG223G, ARG223H, ARG238H, ARG242H, ARG247G, ARG247H, ARG266G, ARG266H, ARG62G, ARG62H, ASP167G, ASP167H, ASP16G, ASP16H, ASP198G, ASP198H, ASP200G, ASP200H, ASP208G, ASP208H, ASP243H, GLN213H, GLN218G, GLN218H, GLN244G, GLN244H, GLN248G, GLN248H, GLN251G, GLN251H, GLN283G, GLN283H, GLN64G, GLN64H, GLU203G, GLU203H, GLU217G, GLU217H, GLU222G, GLU222H, GLU279G, GLU279H, GLU47G, GLU53G, GLY122G, GLY122H, GLY126G, GLY126H, GLY130G, GLY130H, GLY135G, GLY135H, GLY168G, GLY168H, GLY206G, GLY206H, GLY267H, GLY268G, GLY268H, GLY271G, GLY271H, GLY275G, GLY275H, GLY59G, GLY59H, HIS139G, HIS139H, HIS194G, HIS194H, HIS42G, HIS67G, HIS67H, ILE207G, ILE207H, LEU128G, LEU128H, LEU129G, LEU129H, LEU136G, LEU136H, LEU193G, LEU193H, LEU220G, LEU220H, LEU224G, LEU224H, LEU249G, LEU249H, LEU273G, LEU273H, LEU284G, LEU284H, LEU52G, LEU56G, LEU56H, LEU61G, LEU61H, MET215G, MET215H, MET272G, MET272H, PRO102G, PRO102H, PRO125G, PRO125H, PRO205G, PRO205H, PRO245G, PRO245H, PRO46G, PRO46H, PRO55G, PRO57G, PRO57H, PRO58G, PRO58H, SER121G, SER121H, SER131G, SER131H, SER134G, SER134H, SER169G, SER169H, SER172G, SER172H, SER197G, SER197H, SER202G, SER202H, SER214H, SER276G, SER276H, SER45G, SER45H, THR103G, THR212G, THR212H, THR280G, THR280H, THR50G, THR50H, TRP124G, TRP124H, TRP196G, TRP196H, TRP204G, TRP204H, TRP209H, TRP51G, TRP51H, TRP63G, TRP63H, TYR269G, TYR269H, VAL101G, VAL101H, VAL105G, VAL105H, VAL132G, VAL132H, VAL166G, VAL166H, VAL199G, VAL199H, VAL201G, VAL201H, VAL219G, VAL219H, VAL239H, VAL240G, VAL240H, VAL250G, VAL250H, VAL274G, VAL274H, VAL277G, VAL277H, VAL281G, VAL281H, VAL44G, VAL44H, VAL48G, VAL54G, VAL60G, VAL60H