3NWY

structure and allosteric regulation of the uridine monophosphate kinase from mycobacterium tuberculosis

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 125
  • Norm. En. per Res.: -4.1804
• 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	0.0	31.7837	-213.136	-181.3523	96	3	4	9108	0	15	19
A-D	0.0	-7.3117	-12.2225	-19.5342	33	0	0	1046	0	2	10
A-E	-35.2614	-112.7042	-374.588	-522.5536	125	13	13	15702	9	15	10
A-F	-16.7582	0.0	-18.3611	-35.1193	27	2	0	838	0	3	8
B-C	0.0	0.0	-3.709	-3.709	23	0	0	479	0	2	8
B-D	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
B-E	0.0	0.0	-13.6886	-13.6886	27	1	0	873	0	3	9
B-F	-44.9927	-113.2353	-350.058	-508.286	130	26	13	15768	7	17	14
C-D	-55.4274	-114.3958	-314.316	-484.1392	125	27	12	13789	7	14	12
C-E	0.0	0.0	-4.8375	-4.8375	27	0	0	586	0	2	9
C-F	-6.2394	38.2511	-190.859	-158.8474	92	11	4	9032	0	14	16
D-E	0.0	19.1429	-184.709	-165.5661	87	9	4	8499	0	12	13
D-F	0.0	0.0	-9.1676	-9.1676	27	0	0	786	0	3	8

Interface residues

• A-B: ALA127A, ALA127B, ALA170A, ALA170B, ALA173A, ALA173B, ALA222A, ALA222B, ALA224A, ALA224B, ALA84B, ARG172A, ARG172B, ARG210A, ARG210B, ARG215A, ARG218A, ARG218B, ARG93A, ARG93B, ARG95A, ARG95B, ASN231A, ASN231B, ASP221A, ASP221B, ASP230A, ASP230B, ASP97A, ASP97B, CYS228A, CYS228B, GLN171A, GLN171B, GLN87B, GLU175A, GLU175B, GLU92A, GLU92B, GLY157A, GLY157B, GLY159A, GLY159B, GLY177A, GLY177B, GLY216A, GLY216B, ILE176A, ILE176B, LEU138A, LEU138B, LEU140A, LEU140B, LEU160A, LEU160B, LEU174A, LEU174B, LEU213A, LEU213B, LEU227A, LEU227B, MET101A, MET101B, MET158A, MET158B, MET229A, MET229B, MET233A, MET233B, PHE163A, PHE163B, PHE225A, PHE225B, PRO139A, PRO139B, PRO161A, PRO161B, SER164A, SER164B, SER226A, SER226B, THR167A, THR167B, THR168A, THR168B, THR223A, THR223B, THR94A, THR94B, TYR137A, TYR137B, TYR162A, TYR162B, TYR98A, TYR98B, VAL219B
• A-D: ALA127D, ALA134A, ARG123A, ARG141A, ARG141D, ARG144D, ARG150A, ARG172D, GLN112A, GLN132A, GLN171D, GLU116A, GLU135A, GLU175D, GLY131A, HIS145A, LEU109A, LEU138A, LEU138D, LEU140D, LYS148A, LYS148D, MET130A, PRO136A, PRO136D, PRO139D, THR122A, THR126D, THR129A, THR129D, TYR137D, VAL124A, VAL133A
• A-E: ALA110A, ALA110E, ALA127E, ALA134A, ALA134E, ALA156A, ALA156E, ALA55A, ALA55E, ARG123A, ARG123E, ARG82E, ARG95A, ARG95E, ASN107A, ASN107E, ASN79A, ASN79E, ASP113A, ASP113E, ASP50A, ASP50E, ASP52A, ASP52E, ASP97A, ASP97E, GLN112A, GLN112E, GLN132A, GLN132E, GLN46A, GLN46E, GLN85A, GLN85E, GLN87A, GLU116A, GLU116E, GLU92A, GLU92E, GLY100A, GLY100E, GLY103A, GLY103E, GLY131A, GLY131E, GLY159A, GLY159E, GLY43A, GLY44A, GLY45A, GLY48A, GLY48E, GLY77A, GLY90A, GLY90E, ILE128A, ILE128E, ILE153E, LEU102A, LEU102E, LEU109A, LEU109E, LEU111A, LEU111E, LEU115A, LEU115E, LEU160A, LEU160E, LEU49A, LEU49E, LEU86A, LEU86E, LEU89A, LEU89E, LYS117A, LYS117E, MET101A, MET101E, MET106A, MET106E, MET130A, MET130E, MET158A, MET158E, MET91A, MET91E, MET99A, MET99E, PHE114A, PHE114E, PHE42A, PHE80A, PHE80E, PHE81E, PRO161A, PRO161E, PRO51A, PRO51E, SER108A, SER108E, SER96A, SER96E, THR104A, THR104E, THR122A, THR122E, THR126A, THR126E, THR129A, THR129E, THR94A, THR94E, TYR98A, TYR98E, VAL105A, VAL105E, VAL124A, VAL124E, VAL133A, VAL133E, VAL47A, VAL47E, VAL53A, VAL54A, VAL54E
• A-F: ALA127A, ALA134F, ALA142A, ARG123F, ARG141A, ARG141F, ARG144A, ARG172A, GLN112F, GLN125A, GLN132F, GLN171A, GLU116F, GLU135F, GLU175A, GLY131F, LEU138A, LEU140A, MET130F, PRO136A, PRO136F, PRO139A, THR122F, THR126A, THR129A, TYR137A, VAL133F
• B-C: ALA127C, ALA134B, ARG123B, ARG141B, ARG141C, ARG144C, ARG150B, ARG172C, GLN112B, GLN132B, GLU116B, GLU135B, GLU175C, GLY131B, LEU138C, LEU140C, MET130B, PRO136B, PRO136C, PRO139C, THR129C, TYR137C, VAL133B
• B-D: GLN132B, GLN132D
• B-E: ALA134E, ARG123E, ARG141B, ARG141E, ARG144B, ARG150E, ARG172B, GLN112E, GLN132E, GLN171B, GLU116E, GLU135E, GLU175B, GLY131E, LEU109E, LEU138B, LEU140B, MET130E, PRO136B, PRO136E, PRO139B, THR122E, THR129B, THR129E, TYR137B, VAL124E, VAL133E
• B-F: ALA110B, ALA110F, ALA127F, ALA134B, ALA134F, ALA156B, ALA156F, ALA55B, ALA55F, ARG123B, ARG123F, ARG172F, ARG82F, ARG93B, ARG93F, ARG95B, ARG95F, ASN107B, ASN107F, ASN79B, ASN79F, ASP113B, ASP113F, ASP50B, ASP50F, ASP52B, ASP52F, ASP97B, ASP97F, GLN112B, GLN112F, GLN132B, GLN132F, GLN46B, GLN46F, GLN85F, GLN87B, GLN88F, GLU116B, GLU116F, GLU92B, GLU92F, GLY100B, GLY100F, GLY103B, GLY103F, GLY131B, GLY131F, GLY159B, GLY159F, GLY43B, GLY44B, GLY45B, GLY48B, GLY48F, GLY77F, GLY78F, GLY90B, GLY90F, ILE128B, ILE128F, ILE153F, LEU102B, LEU102F, LEU109B, LEU109F, LEU111B, LEU111F, LEU115B, LEU115F, LEU160B, LEU160F, LEU49B, LEU49F, LEU86B, LEU86F, LEU89B, LEU89F, LYS117B, LYS117F, MET101B, MET101F, MET106B, MET106F, MET130B, MET130F, MET158F, MET91B, MET91F, MET99B, MET99F, PHE114B, PHE114F, PHE42B, PHE42F, PHE80B, PHE80F, PHE81B, PHE81F, PRO161B, PRO161F, PRO51B, PRO51F, SER108B, SER108F, SER96B, SER96F, THR104B, THR104F, THR122B, THR122F, THR126B, THR126F, THR129B, THR129F, THR94B, THR94F, TYR98B, TYR98F, VAL105B, VAL105F, VAL124B, VAL124F, VAL133B, VAL133F, VAL47B, VAL47F, VAL53B, VAL54B, VAL54F
• C-D: ALA110C, ALA110D, ALA127C, ALA127D, ALA134C, ALA134D, ALA156C, ALA156D, ALA84C, ARG123C, ARG123D, ARG82C, ARG93D, ARG95C, ARG95D, ASN107C, ASN107D, ASN79C, ASN79D, ASP113C, ASP113D, ASP50D, ASP52D, ASP97C, ASP97D, GLN112C, GLN112D, GLN132C, GLN132D, GLN46C, GLN46D, GLN85C, GLN85D, GLN87C, GLN87D, GLN88C, GLU116C, GLU116D, GLU92C, GLU92D, GLY100C, GLY100D, GLY103C, GLY103D, GLY131C, GLY131D, GLY159C, GLY159D, GLY43D, GLY44D, GLY45D, GLY48C, GLY48D, GLY77C, GLY90C, GLY90D, ILE128C, ILE128D, ILE153D, LEU102C, LEU102D, LEU109C, LEU109D, LEU111C, LEU111D, LEU115C, LEU115D, LEU160C, LEU160D, LEU49C, LEU49D, LEU86C, LEU86D, LEU89C, LEU89D, LYS117C, LYS117D, MET101C, MET101D, MET106C, MET106D, MET130C, MET130D, MET158C, MET158D, MET91C, MET91D, MET99C, MET99D, PHE114C, PHE114D, PHE42D, PHE80C, PHE80D, PHE81C, PRO161C, PRO161D, PRO51C, PRO51D, SER108C, SER108D, SER96C, SER96D, THR104C, THR104D, THR122C, THR122D, THR126C, THR126D, THR129C, THR129D, THR94C, THR94D, TYR137D, TYR98C, TYR98D, VAL105C, VAL105D, VAL124C, VAL124D, VAL133C, VAL133D, VAL47C, VAL47D, VAL53D
• C-E: ALA127E, ALA134C, ARG123C, ARG141C, ARG141E, ARG144E, ARG150C, ARG172E, GLN112C, GLN132C, GLN171E, GLU116C, GLU135C, GLU175E, GLY131C, HIS145C, LEU138E, LEU140E, LYS148C, MET130C, PRO136C, PRO136E, PRO139E, THR129E, TYR137E, VAL124C, VAL133C
• C-F: ALA127C, ALA127F, ALA170C, ALA170F, ALA173C, ALA173F, ALA222C, ALA222F, ALA224C, ALA224F, ARG172C, ARG172F, ARG210C, ARG215F, ARG93C, ARG93F, ARG95C, ARG95F, ASN231C, ASN231F, ASP214C, ASP214F, ASP221C, ASP221F, ASP230C, ASP230F, ASP97C, ASP97F, CYS228C, CYS228F, GLN171C, GLN171F, GLU175C, GLU175F, GLU92C, GLU92F, GLY157C, GLY157F, GLY159C, GLY159F, GLY177C, GLY177F, GLY216F, ILE176C, ILE176F, LEU138C, LEU138F, LEU140C, LEU140F, LEU160C, LEU160F, LEU174C, LEU174F, LEU213C, LEU213F, LEU227C, LEU227F, MET101C, MET101F, MET158C, MET158F, MET229C, MET229F, PHE163C, PHE163F, PHE225C, PHE225F, PRO139C, PRO139F, PRO161C, PRO161F, SER164C, SER164F, SER226C, SER226F, THR129C, THR129F, THR167C, THR167F, THR168C, THR168F, THR223C, THR223F, THR94C, THR94F, TYR137C, TYR137F, TYR162C, TYR162F, TYR98C, TYR98F, VAL143F
• D-E: ALA127D, ALA127E, ALA170D, ALA170E, ALA173D, ALA173E, ALA178D, ALA178E, ALA222D, ALA222E, ALA224D, ALA224E, ARG172D, ARG172E, ARG93D, ARG93E, ARG95D, ARG95E, ASN231D, ASN231E, ASP221D, ASP221E, ASP230D, ASP230E, ASP97D, CYS228D, CYS228E, GLN171D, GLN171E, GLU175D, GLU175E, GLU92D, GLU92E, GLY157D, GLY157E, GLY159D, GLY159E, GLY177D, GLY177E, ILE176D, ILE176E, LEU138D, LEU138E, LEU140D, LEU140E, LEU160D, LEU160E, LEU174D, LEU174E, LEU213D, LEU213E, LEU227D, LEU227E, MET101D, MET101E, MET158D, MET158E, MET229D, MET229E, MET233D, MET233E, PHE163D, PHE163E, PHE225D, PHE225E, PRO139D, PRO139E, PRO161D, PRO161E, SER164D, SER164E, SER226D, SER226E, THR167D, THR167E, THR168D, THR168E, THR223D, THR223E, THR94D, THR94E, TYR137D, TYR137E, TYR162D, TYR162E, TYR98D, TYR98E
• D-F: ALA127F, ALA134D, ARG123D, ARG141D, ARG141F, ARG144F, ARG172F, GLN112D, GLN132D, GLN171F, GLU116D, GLU135D, GLU175F, GLY131D, LEU109D, LEU138F, LEU140F, LEU160F, MET130D, MET158F, PRO136D, PRO136F, PRO139F, THR122D, THR129F, TYR137F, VAL133D