3LW8

shigella ipgb2 in complex with human rhoa, gdp and mg2+ (complex a)

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 129
  • Norm. En. per Res.: -4.039
• Hub Node: A(5)

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-C	-30.5923	-38.5371	-36.3783	-105.5077	28	2	0	1518	2	18	13
A-E	-11.3758	1.6963	-45.8929	-55.5724	43	4	0	2324	0	22	29
A-F	-69.9073	-66.0024	-260.161	-396.0707	125	8	4	10680	9	38	31
A-G	0.0	14.8597	-21.0707	-6.211	10	0	0	550	0	8	8
A-H	0.0	-0.9571	-33.6466	-34.6037	32	0	0	1801	0	25	23
B-C	0.0	0.0	-0.0082	-0.0082	2	0	0	5	0	0	0
B-D	-12.4323	-26.6436	-29.378	-68.4539	27	1	0	1291	1	19	13
B-E	-5.8146	-24.2505	-21.5979	-51.663	35	1	0	1357	2	20	21
B-G	-68.6766	-86.7326	-312.865	-468.2742	130	16	4	12842	12	40	33
C-E	0.0	8.161	-18.5144	-10.3534	11	0	0	594	0	8	7
C-F	-7.906	0.7827	-42.8016	-49.9249	33	0	0	2065	0	25	24
C-G	-24.3296	17.5391	-56.2456	-63.0361	51	4	0	2628	1	28	30
C-H	-78.7762	-96.9013	-308.009	-483.6866	131	18	4	12531	9	37	34
D-E	-90.518	-105.038	-325.476	-521.032	129	14	5	13129	13	42	35
D-G	-8.9049	-24.7353	-26.5413	-60.1814	35	2	0	1405	1	20	22
E-F	0.0	0.0	-27.0593	-27.0593	14	0	0	824	0	0	3
E-G	0.0	0.0	-0.0758	-0.0758	6	0	0	30	0	4	4
G-H	0.0	0.0	-22.6788	-22.6788	14	0	0	774	0	0	3

Interface residues

• A-C: ALA132A, ALA132C, ARG129A, ARG129C, GLU130A, GLU130C, GLU32A, GLU32C, HIS126A, HIS126C, LYS133A, LYS133C, LYS135A, LYS135C, LYS162A, LYS162C, MET134A, MET134C, PHE30A, PHE30C, PRO31A, PRO31C, TYR34A, TYR34C, VAL33A, VAL33C, VAL35A, VAL35C
• A-E: ALA161A, ARG122A, ARG168A, ASN123A, ASN164E, ASN58E, ASN64E, ASP120A, ASP124A, ASP165A, ASP28A, ASP45A, ASP61E, CYS159A, GLN29A, GLU169A, GLU57E, GLY166A, ILE59E, LEU121A, LEU48E, LYS118A, LYS119A, LYS162A, LYS163E, LYS164A, LYS22E, LYS27A, LYS63E, LYS67E, PHE25A, SER160A, SER20E, SER26A, SER49E, SER52E, THR163A, THR60E, TRP62E, TYR167E, TYR42A, VAL165E, VAL167A
• A-F: ALA114F, ALA115F, ALA153F, ALA2A, ALA3A, ALA44A, ALA56A, ALA61A, ALA84F, ARG142F, ARG174F, ARG5A, ARG68A, ARG70A, ARG73F, ARG88F, ARG95F, ASN113F, ASN120F, ASN141F, ASN146F, ASN151F, ASN154F, ASN41A, ASN64F, ASN76F, ASP111F, ASP134F, ASP147F, ASP45A, ASP59A, ASP61F, ASP65A, ASP65F, ASP76A, ASP80F, ASP92F, CYS78F, CYS83F, GLN116F, GLN52A, GLN54F, GLN63A, GLN77F, GLU135F, GLU138F, GLU32A, GLU40A, GLU54A, GLU57F, GLU66F, GLY0A, GLY125F, GLY139F, GLY56F, GLY62A, GLY91F, HIS121F, HIS86F, ILE112F, ILE119F, ILE46A, ILE4A, ILE55F, ILE79F, ILE90F, LEU-1A, LEU122F, LEU22A, LEU55A, LEU57A, LEU69A, LEU72A, LYS130F, LYS131F, LYS145F, LYS27A, LYS68F, LYS7A, LYS81F, LYS89F, MET133F, PHE106A, PHE129F, PHE39A, PHE82F, PHE99F, PRO36A, PRO71A, PRO75A, SER117F, SER118F, SER124F, SER126F, SER127F, SER143F, SER150F, SER1A, SER26A, SER50F, SER72F, SER73A, SER87F, THR149F, THR19A, THR37A, THR60A, TRP58A, TRP62F, TYR34A, TYR42A, TYR66A, TYR70F, TYR74A, VAL123F, VAL33A, VAL35A, VAL38A, VAL43A, VAL51F, VAL53A, VAL69F, VAL74F, VAL75F, VAL9A
• A-G: ALA132A, ARG107G, ARG128A, ARG129A, ASP105G, GLN166G, GLU125A, GLU137A, ILE108G, TYR106G
• A-H: ALA132A, ALA15A, ARG88H, ASN93H, ASN94A, ASP13A, ASP67A, ASP90A, ASP92H, GLN136A, GLN63A, GLN97H, GLU130A, GLU64A, GLU93A, GLY14A, GLY91H, HIS86H, ILE90H, LEU131A, LEU94H, LYS100H, LYS133A, LYS135A, LYS89H, LYS96H, LYS98A, MET134A, SER186H, SER87H, SER88A, SER91A
• B-C: ARG68B, ASN123C
• B-D: ALA132B, ALA132D, ARG129B, ARG129D, GLU130B, GLU130D, GLU32B, GLU32D, HIS126B, HIS126D, LYS133B, LYS133D, LYS135B, LYS135D, LYS162B, LYS162D, MET134B, MET134D, PHE30B, PHE30D, PRO31B, PRO31D, TYR34B, TYR34D, VAL33B, VAL33D, VAL35B
• B-E: ALA15B, ARG88E, ASN93E, ASN94B, ASP13B, ASP65B, ASP90B, ASP92E, CYS83E, GLN136B, GLN63B, GLN97E, GLU130B, GLU185E, GLU64B, GLU93B, GLU97B, GLY14B, GLY91E, ILE90E, LEU131B, LEU94E, LYS100E, LYS133B, LYS135B, LYS89E, LYS96E, LYS98B, MET134B, PHE188E, SER186E, SER87E, SER88B, SER91B, TYR66B
• B-G: ALA114G, ALA115G, ALA153G, ALA3B, ALA44B, ALA56B, ALA61B, ALA84G, ARG142G, ARG174G, ARG5B, ARG68B, ARG70B, ARG73G, ARG88G, ARG95G, ASN113G, ASN120G, ASN141G, ASN146G, ASN151G, ASN154G, ASN41B, ASN58G, ASN64G, ASN76G, ASP111G, ASP134G, ASP147G, ASP45B, ASP59B, ASP61G, ASP65B, ASP65G, ASP67B, ASP76B, ASP80G, ASP92G, CYS137G, CYS78G, CYS83G, GLN116G, GLN52B, GLN54G, GLN63B, GLN77G, GLU138G, GLU32B, GLU40B, GLU53G, GLU54B, GLU64B, GLU66G, GLY125G, GLY56G, GLY62B, GLY91G, HIS121G, ILE10B, ILE112G, ILE119G, ILE46B, ILE47G, ILE4B, ILE55G, ILE59G, ILE79G, ILE90G, LEU122G, LEU22B, LEU55B, LEU57B, LEU69B, LEU72B, LYS130G, LYS131G, LYS145G, LYS18B, LYS27B, LYS63G, LYS67G, LYS68G, LYS7B, LYS81G, LYS89G, MET133G, PHE106B, PHE129G, PHE39B, PHE82G, PHE99G, PRO36B, PRO71B, PRO75B, SER117G, SER118G, SER124G, SER126G, SER127G, SER143G, SER150G, SER26B, SER50G, SER52G, SER72G, SER73B, SER87G, THR149G, THR19B, THR37B, THR60B, THR60G, TRP58B, TRP62G, TYR34B, TYR42B, TYR66B, TYR70G, TYR74B, VAL123G, VAL33B, VAL35B, VAL38B, VAL43B, VAL51G, VAL53B, VAL69G, VAL74G, VAL75G, VAL9B
• C-E: ALA132C, ARG107E, ARG128C, ARG129C, ASN123C, ASP124C, GLN166E, GLU125C, ILE108E, LYS67E, TYR106E
• C-F: ALA132C, ARG129C, ARG88F, ARG95F, ASN93F, ASN94C, ASP13C, ASP67C, ASP90C, ASP92F, GLN136C, GLN63C, GLN97F, GLU130C, GLU185F, GLU64C, GLU93C, GLY91F, HIS86F, ILE90F, LEU131C, LEU94F, LYS100F, LYS133C, LYS135C, LYS89F, LYS96F, MET134C, PRO89C, SER186F, SER87F, SER88C, SER91C
• C-G: ALA161C, ALA44C, ARG122C, ARG145C, ARG168C, ASN123C, ASN164G, ASN58G, ASN64G, ASP120C, ASP124C, ASP165C, ASP28C, ASP45C, ASP61G, CYS159C, GLN29C, GLU142C, GLU158C, GLU169C, GLU57G, GLY166C, GLY56G, ILE55G, ILE59G, LEU121C, LEU48G, LYS118C, LYS119C, LYS162C, LYS163G, LYS164C, LYS22G, LYS27C, LYS63G, LYS67G, PRO141C, SER160C, SER20G, SER26C, SER49G, SER52G, THR163C, THR45G, THR60G, TRP62G, TYR156C, TYR167G, TYR42C, VAL165G, VAL167C
• C-H: ALA114H, ALA115H, ALA153H, ALA2C, ALA3C, ALA44C, ALA56C, ALA61C, ALA84H, ARG142H, ARG174H, ARG5C, ARG68C, ARG70C, ARG73H, ARG88H, ARG95H, ASN113H, ASN120H, ASN141H, ASN146H, ASN151H, ASN154H, ASN41C, ASN58H, ASN64H, ASN76H, ASP111H, ASP134H, ASP147H, ASP45C, ASP59C, ASP61H, ASP65C, ASP65H, ASP67C, ASP76C, ASP80H, ASP92H, CYS78H, CYS83H, GLN116H, GLN54H, GLN63C, GLN77H, GLU138H, GLU32C, GLU40C, GLU53H, GLU54C, GLU66H, GLY0C, GLY125H, GLY139H, GLY62C, GLY91H, HIS121H, HIS86H, ILE112H, ILE119H, ILE46C, ILE47H, ILE4C, ILE55H, ILE59H, ILE79H, ILE90H, LEU-1C, LEU122H, LEU22C, LEU55C, LEU57C, LEU69C, LEU72C, LYS130H, LYS131H, LYS145H, LYS18C, LYS27C, LYS63H, LYS67H, LYS68H, LYS7C, LYS81H, LYS89H, MET133H, PHE106C, PHE129H, PHE39C, PHE82H, PHE99H, PRO36C, PRO71C, PRO75C, SER117H, SER118H, SER124H, SER126H, SER127H, SER143H, SER150H, SER1C, SER26C, SER50H, SER52H, SER72H, SER73C, SER87H, THR149H, THR19C, THR37C, THR60C, THR60H, TRP58C, TRP62H, TYR34C, TYR42C, TYR66C, TYR70H, TYR74C, VAL123H, VAL33C, VAL35C, VAL38C, VAL43C, VAL51H, VAL53C, VAL69H, VAL74H, VAL75H, VAL9C
• D-E: ALA114E, ALA115E, ALA153E, ALA3D, ALA44D, ALA56D, ALA61D, ALA84E, ARG142E, ARG174E, ARG5D, ARG68D, ARG70D, ARG73E, ARG88E, ARG95E, ASN113E, ASN120E, ASN141E, ASN146E, ASN151E, ASN154E, ASN41D, ASN58E, ASN64E, ASN76E, ASP111E, ASP134E, ASP147E, ASP45D, ASP59D, ASP61E, ASP65D, ASP65E, ASP67D, ASP76D, ASP80E, ASP92E, CYS137E, CYS78E, CYS83E, GLN116E, GLN54E, GLN63D, GLN77E, GLU32D, GLU40D, GLU53E, GLU54D, GLU57E, GLU64D, GLU66E, GLY125E, GLY56E, GLY62D, GLY91E, HIS105D, HIS121E, ILE10D, ILE112E, ILE119E, ILE46D, ILE47E, ILE4D, ILE55E, ILE79E, ILE90E, LEU122E, LEU22D, LEU55D, LEU57D, LEU69D, LEU72D, LYS130E, LYS131E, LYS145E, LYS18D, LYS27D, LYS63E, LYS67E, LYS68E, LYS7D, LYS81E, LYS89E, MET133E, PHE106D, PHE129E, PHE39D, PHE82E, PHE99E, PRO36D, PRO71D, PRO75D, SER117E, SER118E, SER124E, SER126E, SER127E, SER143E, SER150E, SER26D, SER50E, SER52E, SER72E, SER73D, SER87E, THR149E, THR19D, THR37D, THR60D, THR60E, TRP58D, TRP62E, TYR34D, TYR42D, TYR66D, TYR70E, TYR74D, VAL123E, VAL33D, VAL35D, VAL38D, VAL43D, VAL51E, VAL53D, VAL69E, VAL74E, VAL75E, VAL9D
• D-G: ALA15D, ARG88G, ASN93G, ASN94D, ASP13D, ASP65D, ASP67D, ASP90D, ASP92G, GLN136D, GLN63D, GLN97G, GLU130D, GLU185G, GLU64D, GLU93D, GLU97D, GLY14D, GLY91G, ILE90G, LEU131D, LEU94G, LYS100G, LYS133D, LYS135D, LYS89G, LYS96G, MET134D, PHE188G, PRO187G, SER186G, SER87G, SER88D, SER91D, TYR66D
• E-F: ARG142F, ARG17E, ASN141F, CYS137F, GLU138F, GLY139F, GLY21E, LYS22E, MET140F, PHE19E, SER143F, SER20E, TYR18E, VAL144F
• E-G: ASN113E, ASN113G, LYS100E, LYS68G, LYS96E, LYS96G
• G-H: ARG142H, ARG17G, ASN141H, CYS137H, GLU138H, GLY139H, GLY21G, LYS22G, MET140H, PHE19G, SER143H, SER20G, TYR18G, VAL144H