2BVC

crystal structure of mycobacterium tuberculosis glutamine synthetase in complex with a transition state mimic

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 186
  • Norm. En. per Res.: -4.9286
• 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	-183.3234	-97.967	-619.597	-900.8874	189	27	4	21485	7	70	58
A-F	-176.5798	-104.5002	-619.875	-900.955	187	27	4	21578	6	71	58
B-C	-173.7168	-105.9555	-622.914	-902.5863	186	26	4	21479	7	74	58
C-D	-194.8962	-103.8305	-617.995	-916.7218	186	25	4	21424	6	71	58
D-E	-172.4762	-96.8612	-619.632	-888.9694	187	24	4	21499	6	69	59
E-F	-187.2208	-104.1528	-617.227	-908.6007	187	28	4	21463	7	71	58

Interface residues

• A-B: ALA166B, ALA167B, ALA170A, ALA190B, ALA253A, ALA296B, ALA336B, ALA349B, ALA362B, ALA39A, ALA41A, ALA52A, ALA85A, ALA86A, ARG106A, ARG147A, ARG176B, ARG181B, ARG199B, ARG24A, ARG345B, ARG347B, ARG352B, ARG364B, ARG368B, ARG59A, ARG84A, ASN163B, ASN175B, ASN192B, ASN205B, ASN208B, ASN229B, ASN251A, ASN256A, ASN271B, ASN346B, ASN359B, ASN90A, ASN92A, ASP140A, ASP145A, ASP156A, ASP171A, ASP193B, ASP197B, ASP200B, ASP22A, ASP27A, ASP402B, ASP404B, ASP49A, ASP54A, ASP68A, ASP81A, ASP97A, CYS26A, GLN194B, GLN243A, GLN255A, GLN33A, GLN344B, GLN62A, GLU154A, GLU169B, GLU19A, GLU214B, GLU219B, GLU227B, GLU335B, GLU407B, GLU66A, GLY165B, GLY172B, GLY177B, GLY184B, GLY185B, GLY216B, GLY257A, GLY333B, GLY357B, GLY55A, HIS217B, HIS218B, HIS278B, HIS34A, HIS65A, HIS96A, ILE158B, ILE207B, ILE212B, ILE228B, ILE248A, ILE249A, ILE31A, ILE353B, ILE355B, ILE37A, ILE58A, ILE64A, LEU101A, LEU198B, LEU203B, LEU206B, LEU213B, LEU244A, LEU405B, LEU51A, LEU70A, LEU71A, LYS179B, LYS183B, LYS201B, LYS215B, LYS246A, LYS250A, LYS258A, LYS363B, LYS403B, LYS87A, MET202B, MET263A, MET32A, MET69A, PHE136A, PHE139A, PHE144A, PHE152A, PHE187B, PHE211B, PHE25A, PHE262A, PHE35A, PHE53A, PHE61A, PHE83A, PHE99A, PRO174B, PRO188B, PRO191B, PRO337B, PRO354B, PRO38A, PRO98A, SER141A, SER143A, SER146A, SER159B, SER173B, SER343B, SER348B, SER40A, SER56A, SER57A, SER63A, SER67A, THR100A, THR164B, THR168B, THR204B, THR252A, THR259A, THR261A, THR356B, THR36A, THR88A, TRP161B, TRP162B, TRP254A, TYR104A, TYR137A, TYR153A, TYR178B, TYR186B, TYR195B, TYR20A, TYR230B, TYR247A, TYR334B, TYR406B, VAL142A, VAL155A, VAL189B, VAL196B, VAL21A, VAL220B, VAL23A, VAL260A, VAL401B
• A-F: ALA166A, ALA167A, ALA170F, ALA190A, ALA253F, ALA296A, ALA336A, ALA349A, ALA39F, ALA41F, ALA52F, ALA85F, ALA86F, ARG106F, ARG147F, ARG176A, ARG181A, ARG199A, ARG24F, ARG345A, ARG347A, ARG352A, ARG364A, ARG368A, ARG59F, ARG84F, ASN163A, ASN175A, ASN192A, ASN205A, ASN208A, ASN229A, ASN251F, ASN256F, ASN271A, ASN346A, ASN359A, ASN90F, ASN92F, ASP140F, ASP145F, ASP156F, ASP171F, ASP193A, ASP197A, ASP200A, ASP22F, ASP27F, ASP402A, ASP404A, ASP49F, ASP54F, ASP68F, ASP81F, ASP97F, CYS26F, GLN194A, GLN243F, GLN255F, GLN33F, GLN344A, GLN62F, GLU154F, GLU169A, GLU19F, GLU214A, GLU219A, GLU227A, GLU335A, GLU366A, GLU407A, GLU66F, GLY165A, GLY172A, GLY177A, GLY184A, GLY185A, GLY216A, GLY257F, GLY333A, GLY357A, GLY55F, HIS217A, HIS218A, HIS278A, HIS34F, HIS65F, HIS96F, ILE158A, ILE207A, ILE212A, ILE228A, ILE248F, ILE249F, ILE31F, ILE353A, ILE355A, ILE37F, ILE58F, ILE64F, LEU101F, LEU203A, LEU206A, LEU213A, LEU244F, LEU405A, LEU51F, LEU70F, LEU71F, LYS179A, LYS183A, LYS201A, LYS215A, LYS246F, LYS250F, LYS258F, LYS363A, LYS403A, LYS87F, MET202A, MET263F, MET32F, MET69F, PHE136F, PHE139F, PHE144F, PHE152F, PHE187A, PHE211A, PHE25F, PHE262F, PHE35F, PHE53F, PHE61F, PHE83F, PHE99F, PRO174A, PRO188A, PRO191A, PRO354A, PRO38F, PRO98F, SER141F, SER143F, SER146F, SER159A, SER173A, SER343A, SER348A, SER40F, SER56F, SER57F, SER63F, SER67F, THR100F, THR164A, THR168A, THR204A, THR252F, THR259F, THR261F, THR356A, THR36F, THR88F, TRP161A, TRP162A, TRP254F, TYR104F, TYR137F, TYR153F, TYR178A, TYR186A, TYR195A, TYR20F, TYR230A, TYR247F, TYR334A, TYR406A, VAL142F, VAL155F, VAL189A, VAL196A, VAL21F, VAL220A, VAL23F, VAL260F, VAL401A
• B-C: ALA166C, ALA167C, ALA170B, ALA190C, ALA253B, ALA296C, ALA336C, ALA349C, ALA39B, ALA41B, ALA52B, ALA85B, ALA86B, ARG106B, ARG147B, ARG176C, ARG181C, ARG199C, ARG24B, ARG345C, ARG347C, ARG352C, ARG364C, ARG368C, ARG59B, ARG84B, ASN163C, ASN175C, ASN192C, ASN205C, ASN208C, ASN229C, ASN251B, ASN256B, ASN271C, ASN346C, ASN359C, ASN90B, ASN92B, ASP140B, ASP145B, ASP156B, ASP171B, ASP193C, ASP197C, ASP200C, ASP22B, ASP27B, ASP402C, ASP404C, ASP49B, ASP54B, ASP68B, ASP81B, ASP97B, CYS26B, GLN194C, GLN243B, GLN255B, GLN33B, GLN344C, GLN62B, GLU154B, GLU169C, GLU19B, GLU214C, GLU219C, GLU227C, GLU335C, GLU407C, GLU66B, GLY165C, GLY172C, GLY177C, GLY184C, GLY185C, GLY216C, GLY257B, GLY333C, GLY357C, GLY55B, HIS217C, HIS218C, HIS278C, HIS34B, HIS65B, HIS96B, ILE158C, ILE207C, ILE212C, ILE228C, ILE248B, ILE249B, ILE31B, ILE353C, ILE355C, ILE37B, ILE58B, ILE64B, LEU101B, LEU203C, LEU206C, LEU213C, LEU244B, LEU405C, LEU51B, LEU70B, LEU71B, LYS179C, LYS183C, LYS201C, LYS215C, LYS246B, LYS250B, LYS258B, LYS363C, LYS403C, LYS87B, MET202C, MET263B, MET32B, MET69B, PHE136B, PHE139B, PHE144B, PHE152B, PHE187C, PHE211C, PHE25B, PHE262B, PHE35B, PHE53B, PHE61B, PHE83B, PHE99B, PRO174C, PRO188C, PRO191C, PRO354C, PRO38B, PRO98B, SER141B, SER143B, SER146B, SER159C, SER173C, SER343C, SER348C, SER40B, SER56B, SER57B, SER63B, SER67B, THR100B, THR164C, THR168C, THR204C, THR252B, THR259B, THR261B, THR356C, THR36B, THR88B, TRP161C, TRP162C, TRP254B, TYR104B, TYR137B, TYR153B, TYR178C, TYR186C, TYR195C, TYR20B, TYR230C, TYR247B, TYR334C, TYR406C, VAL142B, VAL155B, VAL189C, VAL196C, VAL21B, VAL220C, VAL23B, VAL260B, VAL401C
• C-D: ALA166D, ALA167D, ALA170C, ALA190D, ALA253C, ALA296D, ALA336D, ALA349D, ALA39C, ALA41C, ALA52C, ALA85C, ALA86C, ARG106C, ARG147C, ARG176D, ARG181D, ARG199D, ARG24C, ARG345D, ARG347D, ARG352D, ARG364D, ARG368D, ARG59C, ARG84C, ASN163D, ASN175D, ASN192D, ASN205D, ASN208D, ASN229D, ASN251C, ASN256C, ASN271D, ASN346D, ASN359D, ASN90C, ASN92C, ASP140C, ASP145C, ASP156C, ASP171C, ASP193D, ASP197D, ASP200D, ASP22C, ASP27C, ASP402D, ASP404D, ASP49C, ASP54C, ASP68C, ASP81C, ASP97C, CYS26C, GLN194D, GLN243C, GLN255C, GLN33C, GLN344D, GLN62C, GLU154C, GLU169D, GLU19C, GLU214D, GLU219D, GLU227D, GLU335D, GLU366D, GLU407D, GLU66C, GLY165D, GLY172D, GLY177D, GLY184D, GLY185D, GLY216D, GLY257C, GLY333D, GLY357D, GLY55C, HIS217D, HIS218D, HIS278D, HIS34C, HIS65C, HIS96C, ILE158D, ILE207D, ILE212D, ILE228D, ILE248C, ILE249C, ILE31C, ILE353D, ILE355D, ILE37C, ILE58C, ILE64C, LEU101C, LEU203D, LEU206D, LEU213D, LEU244C, LEU405D, LEU51C, LEU70C, LEU71C, LYS179D, LYS183D, LYS201D, LYS215D, LYS246C, LYS250C, LYS258C, LYS363D, LYS403D, LYS87C, MET202D, MET263C, MET32C, MET69C, PHE136C, PHE139C, PHE144C, PHE152C, PHE187D, PHE211D, PHE25C, PHE262C, PHE35C, PHE53C, PHE83C, PHE99C, PRO174D, PRO188D, PRO191D, PRO354D, PRO38C, PRO98C, SER141C, SER143C, SER146C, SER159D, SER173D, SER343D, SER348D, SER40C, SER56C, SER57C, SER63C, SER67C, THR100C, THR164D, THR168D, THR204D, THR252C, THR259C, THR261C, THR356D, THR36C, THR88C, TRP161D, TRP162D, TRP254C, TYR104C, TYR137C, TYR153C, TYR178D, TYR186D, TYR195D, TYR20C, TYR230D, TYR247C, TYR334D, TYR406D, VAL142C, VAL155C, VAL189D, VAL196D, VAL21C, VAL220D, VAL23C, VAL260C, VAL401D
• D-E: ALA166E, ALA167E, ALA170D, ALA190E, ALA253D, ALA296E, ALA336E, ALA349E, ALA39D, ALA41D, ALA52D, ALA85D, ALA86D, ARG106D, ARG147D, ARG176E, ARG181E, ARG199E, ARG24D, ARG345E, ARG347E, ARG352E, ARG364E, ARG368E, ARG59D, ARG84D, ASN163E, ASN175E, ASN192E, ASN205E, ASN208E, ASN229E, ASN251D, ASN256D, ASN271E, ASN346E, ASN359E, ASN90D, ASN92D, ASP140D, ASP145D, ASP156D, ASP171D, ASP193E, ASP197E, ASP200E, ASP22D, ASP27D, ASP402E, ASP404E, ASP49D, ASP54D, ASP68D, ASP81D, ASP97D, CYS26D, GLN194E, GLN243D, GLN255D, GLN33D, GLN344E, GLN62D, GLU154D, GLU169E, GLU19D, GLU214E, GLU219E, GLU227E, GLU335E, GLU407E, GLU66D, GLY165E, GLY172E, GLY177E, GLY184E, GLY185E, GLY216E, GLY257D, GLY333E, GLY357E, GLY55D, HIS217E, HIS218E, HIS278E, HIS34D, HIS65D, HIS96D, ILE158E, ILE207E, ILE212E, ILE228E, ILE248D, ILE249D, ILE31D, ILE353E, ILE355E, ILE37D, ILE58D, ILE64D, LEU101D, LEU203E, LEU206E, LEU213E, LEU244D, LEU405E, LEU51D, LEU70D, LEU71D, LYS179E, LYS183E, LYS201E, LYS215E, LYS246D, LYS250D, LYS258D, LYS363E, LYS403E, LYS87D, MET202E, MET263D, MET32D, MET69D, PHE136D, PHE139D, PHE144D, PHE152D, PHE187E, PHE211E, PHE25D, PHE262D, PHE35D, PHE53D, PHE61D, PHE83D, PHE99D, PRO174E, PRO188E, PRO191E, PRO354E, PRO38D, PRO98D, SER141D, SER143D, SER146D, SER159E, SER173E, SER343E, SER348E, SER358E, SER40D, SER56D, SER57D, SER63D, SER67D, THR100D, THR164E, THR168E, THR204E, THR252D, THR259D, THR261D, THR356E, THR36D, THR88D, TRP161E, TRP162E, TRP254D, TYR104D, TYR137D, TYR153D, TYR178E, TYR186E, TYR195E, TYR20D, TYR230E, TYR247D, TYR334E, TYR406E, VAL142D, VAL155D, VAL189E, VAL196E, VAL21D, VAL220E, VAL23D, VAL260D, VAL401E
• E-F: ALA166F, ALA167F, ALA170E, ALA190F, ALA253E, ALA296F, ALA336F, ALA349F, ALA39E, ALA41E, ALA52E, ALA85E, ALA86E, ARG106E, ARG147E, ARG176F, ARG181F, ARG199F, ARG24E, ARG345F, ARG347F, ARG352F, ARG364F, ARG368F, ARG59E, ARG84E, ASN163F, ASN175F, ASN192F, ASN205F, ASN208F, ASN229F, ASN251E, ASN256E, ASN271F, ASN346F, ASN359F, ASN90E, ASN92E, ASP140E, ASP145E, ASP156E, ASP171E, ASP193F, ASP197F, ASP200F, ASP22E, ASP27E, ASP402F, ASP404F, ASP49E, ASP54E, ASP68E, ASP81E, ASP97E, CYS26E, GLN194F, GLN243E, GLN255E, GLN33E, GLN344F, GLN62E, GLU154E, GLU169F, GLU19E, GLU214F, GLU219F, GLU227F, GLU335F, GLU407F, GLU66E, GLY165F, GLY172F, GLY177F, GLY184F, GLY185F, GLY216F, GLY257E, GLY333F, GLY357F, GLY55E, HIS217F, HIS218F, HIS278F, HIS34E, HIS65E, HIS96E, ILE158F, ILE207F, ILE212F, ILE228F, ILE248E, ILE249E, ILE31E, ILE353F, ILE355F, ILE37E, ILE58E, ILE64E, LEU101E, LEU198F, LEU203F, LEU206F, LEU213F, LEU244E, LEU405F, LEU51E, LEU70E, LEU71E, LYS179F, LYS183F, LYS201F, LYS215F, LYS246E, LYS250E, LYS258E, LYS363F, LYS403F, LYS87E, MET202F, MET263E, MET32E, MET69E, PHE136E, PHE139E, PHE144E, PHE152E, PHE187F, PHE211F, PHE25E, PHE262E, PHE35E, PHE53E, PHE61E, PHE83E, PHE99E, PRO174F, PRO188F, PRO191F, PRO354F, PRO38E, PRO98E, SER141E, SER143E, SER146E, SER159F, SER173F, SER343F, SER348F, SER40E, SER56E, SER57E, SER63E, SER67E, THR100E, THR164F, THR168F, THR204F, THR252E, THR259E, THR261E, THR356F, THR36E, THR88E, TRP161F, TRP162F, TRP254E, TYR104E, TYR137E, TYR153E, TYR178F, TYR186F, TYR195F, TYR20E, TYR230F, TYR247E, TYR334F, TYR406F, VAL142E, VAL155E, VAL189F, VAL196F, VAL21E, VAL220F, VAL23E, VAL260E, VAL401F