3DTD

crystal structure of invasion associated protein b from bartonella henselae

• Total interactions analyzed: 66
• Total true interactions: 22
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 57
  • Norm. En. per Res.: -4.0852
• Hub Node: C(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	-30.4074	-10.0652	-108.264	-148.7366	50	2	3	4353	1	16	10
A-F	-7.7402	0.5517	-48.2635	-55.452	36	1	0	2898	1	10	7
A-L	-24.2901	-11.3056	-98.6922	-134.2879	50	2	3	4067	0	15	10
B-C	-6.7101	-6.2887	-19.4206	-32.4194	21	0	0	1187	0	2	5
B-F	0.0	7.4345	-79.0753	-71.6408	40	2	1	3131	1	12	8
B-J	-52.0504	0.0	-178.183	-230.2334	60	12	5	6625	1	2	3
B-L	-24.3669	-8.929	-103.515	-136.8109	51	2	3	4233	1	16	10
C-D	-27.767	-12.1689	-105.46	-145.3959	53	3	3	4286	1	16	10
C-E	-46.6404	0.0	-186.217	-232.8574	57	13	5	6858	0	2	2
C-G	-25.9556	-12.8624	-104.957	-143.7751	51	4	3	4350	1	16	10
C-J	0.0	-16.5115	-30.7191	-47.2306	32	5	0	1564	1	10	13
D-G	-18.4187	-14.1622	-93.9366	-126.5175	46	4	3	4061	0	14	10
D-H	-2.1004	4.0042	-66.1004	-64.1966	45	2	0	2835	0	10	13
D-I	0.0	-0.9617	-24.91	-25.8717	25	1	0	1521	0	3	6
F-J	0.0	0.0	-7.0419	-7.0419	15	0	0	535	0	1	1
G-H	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	2	2
G-K	-23.1391	0.4364	-64.9435	-87.6462	33	3	0	2584	0	7	7
G-L	0.0	8.7692	-42.3689	-33.5997	39	2	0	2121	0	9	13
H-I	-48.1938	0.0	-172.432	-220.6258	58	8	5	6624	1	2	3
H-K	-23.7452	0.2702	-122.834	-146.3091	55	2	3	4878	1	16	10
I-J	-31.6923	3.3387	-104.271	-132.6245	50	2	3	4320	1	16	10
K-L	-50.4297	0.0	-177.5	-227.9297	60	8	5	6730	2	2	2

Interface residues

• A-B: ALA79A, ARG179B, ARG67A, ARG75A, ASN171A, ASN175B, ASN53B, ASN71A, ASN74A, ASP111A, ASP165A, ASP72A, CYS54B, GLN169A, GLN68A, GLN73A, GLU112A, GLU186B, GLU45B, GLU69A, GLY48A, GLY48B, GLY55B, HIS148A, HIS66B, ILE52B, ILE56B, LEU151A, LEU163A, LEU166A, LEU183B, LEU43B, LEU49A, LYS147A, LYS150A, LYS61B, PHE167A, PHE64B, PRO97A, SER42B, SER51B, THR44B, THR46B, TRP50B, TYR47B, VAL168A, VAL70A, VAL76A, VAL77A, VAL78A
• A-F: ALA141F, ALA157A, ALA182F, ALA86F, ARG144F, ARG179F, ASN164A, ASN175F, ASN178F, ASN85F, ASP165A, ASP87F, GLN184F, GLU160A, GLY159A, GLY88F, ILE155A, ILE181F, LEU101A, LEU163A, LEU166A, LEU177F, LEU180F, LEU84F, LYS104A, LYS137F, LYS185F, MET153A, PRO158A, PRO161A, PRO162A, SER174F, THR154A, VAL140F, VAL89F, VAL90F
• A-L: ALA79L, ARG179A, ARG67L, ARG75L, ASN171L, ASN175A, ASN53A, ASN71L, ASN74L, ASP111L, ASP165L, ASP72L, CYS54A, GLN169L, GLN68L, GLN73L, GLU112L, GLU186A, GLU45A, GLU69L, GLY48A, GLY48L, GLY55A, HIS148L, HIS66A, ILE52A, ILE56A, LEU151L, LEU163L, LEU166L, LEU183A, LEU43A, LEU49L, LYS147L, LYS150L, LYS61A, PHE167L, PHE64A, PRO97L, SER42A, SER51A, THR44A, THR46A, TRP50A, TYR47A, VAL168L, VAL70L, VAL76L, VAL77L, VAL78L
• B-C: ALA115C, ALA141C, ALA142C, ALA145C, ALA157B, ASN138C, GLU112C, GLU160B, GLY113C, GLY159B, ILE155B, LEU101B, LYS104B, LYS114C, LYS137C, MET153B, PRO158B, PRO161B, PRO162B, THR154B, TYR139C
• B-F: ALA86B, ALA86F, ARG107F, ARG122F, ASN138F, ASN85F, ASP136F, ASP87F, GLN57B, GLU118F, GLU186B, GLU58B, GLY120F, GLY187B, GLY55B, GLY59B, GLY88F, GLY92F, ILE117F, ILE121F, ILE133F, ILE56B, LEU108F, LYS137F, LYS60B, LYS61B, PHE135F, PRO105F, PRO132F, SER91F, THR119F, TYR139F, VAL106F, VAL116F, VAL131F, VAL134F, VAL140F, VAL62B, VAL89F, VAL90F
• B-J: ALA127B, ALA127J, ALA156B, ALA156J, ALA157B, ALA157J, ARG122B, ARG122J, ARG75B, ARG75J, CYS124B, CYS124J, CYS129B, CYS129J, GLN57J, GLU160B, GLU160J, GLY120B, GLY120J, GLY128B, GLY128J, GLY159B, GLY159J, GLY99B, GLY99J, ILE100B, ILE100J, ILE121B, ILE121J, ILE130B, ILE130J, ILE155B, ILE155J, LEU101B, LEU101J, LYS104B, LYS104J, LYS60B, PHE98B, PHE98J, PRO126B, PRO126J, PRO132B, PRO132J, PRO158B, PRO158J, PRO161B, PRO161J, PRO97B, PRO97J, SER103B, SER103J, THR123B, THR123J, THR154B, THR154J, VAL102B, VAL102J, VAL125B, VAL125J
• B-L: ALA182L, ALA79B, ARG179L, ARG67B, ARG75B, ASN171B, ASN175L, ASN53L, ASN71B, ASN74B, ASP111B, ASP165B, ASP72B, CYS54L, GLN169B, GLN68B, GLN73B, GLU112B, GLU186L, GLU45L, GLU69B, GLY48B, GLY48L, GLY55L, HIS148B, HIS66L, ILE52L, LEU151B, LEU163B, LEU166B, LEU183L, LEU43L, LEU49B, LEU49L, LYS147B, LYS150B, LYS61L, PHE167B, PHE64L, PRO97B, SER42L, SER51L, THR44L, THR46L, TRP50L, TYR47L, VAL168B, VAL70B, VAL76B, VAL77B, VAL78B
• C-D: ALA79D, ARG179C, ARG67D, ARG75D, ASN171D, ASN175C, ASN53C, ASN71D, ASN74D, ASP111D, ASP165D, ASP72D, CYS54C, GLN169D, GLN68C, GLN68D, GLN73D, GLU112D, GLU186C, GLU45C, GLU69D, GLY48C, GLY48D, GLY55C, HIS148D, HIS66C, ILE52C, ILE56C, LEU149D, LEU151D, LEU163D, LEU166D, LEU170D, LEU183C, LEU43C, LEU49D, LYS147D, LYS150D, LYS61C, PHE167D, PHE64C, PRO97D, SER42C, SER51C, THR44C, THR46C, TRP50C, TYR47C, VAL168D, VAL70D, VAL76D, VAL77D, VAL78D
• C-E: ALA127C, ALA127E, ALA156C, ALA156E, ALA157C, ALA157E, ARG122C, ARG122E, ARG75C, CYS124C, CYS124E, CYS129C, CYS129E, GLU160C, GLU160E, GLY120C, GLY120E, GLY128C, GLY128E, GLY159C, GLY159E, GLY99C, GLY99E, ILE100C, ILE100E, ILE121C, ILE121E, ILE130C, ILE130E, ILE155C, ILE155E, LEU101C, LEU101E, LYS104C, LYS104E, PHE98C, PHE98E, PRO126C, PRO126E, PRO132C, PRO132E, PRO158C, PRO158E, PRO161C, PRO161E, PRO97C, PRO97E, SER103C, SER103E, THR123C, THR123E, THR154C, THR154E, VAL102C, VAL102E, VAL125C, VAL125E
• C-G: ALA182G, ALA79C, ARG179G, ARG67C, ARG75C, ASN171C, ASN175G, ASN53G, ASN71C, ASN74C, ASP165C, ASP72C, CYS54G, GLN169C, GLN68C, GLN73C, GLU112C, GLU186G, GLU45G, GLU69C, GLY48C, GLY48G, GLY55G, HIS148C, HIS66G, ILE52G, LEU151C, LEU163C, LEU166C, LEU170C, LEU183G, LEU43G, LEU49C, LEU49G, LYS147C, LYS150C, LYS61G, PHE167C, PHE64G, PRO97C, SER42G, SER51G, THR44G, THR46G, TRP50G, TYR47G, VAL168C, VAL70C, VAL76C, VAL77C, VAL78C
• C-J: ALA141C, ALA142C, ALA182C, ALA86C, ALA86J, ARG122J, ARG144C, ARG179C, ASN138C, ASN175C, ASN178C, ASN85J, ASP87C, ASP87J, GLN184C, GLN184J, GLN57J, GLU186J, GLU58J, GLY59J, GLY88C, HIS188C, ILE181C, ILE56J, LEU177C, LEU84C, LYS137C, LYS185C, LYS60J, LYS61J, SER174C, VAL140C
• D-G: ARG179D, ARG67G, ARG75G, ASN171G, ASN175D, ASN53D, ASN71G, ASN74G, ASP165G, ASP72G, CYS54D, GLN169G, GLN68G, GLN73G, GLU186D, GLU45D, GLU69G, GLY48D, GLY55D, HIS148G, HIS66D, ILE52D, ILE56D, LEU149G, LEU151G, LEU163G, LEU166G, LEU183D, LEU43D, LEU49G, LYS147G, LYS150G, LYS61D, PHE167G, PHE64D, PRO97G, SER42D, SER51D, THR44D, THR46D, TYR47D, VAL168G, VAL70G, VAL76G, VAL77G, VAL78G
• D-H: ALA141D, ALA182D, ALA86D, ALA86H, ARG122H, ARG144D, ARG179D, ASN138D, ASN175D, ASN178D, ASN85D, ASN85H, ASP87D, ASP87H, CYS63H, GLN184D, GLN184H, GLN57H, GLU186D, GLU186H, GLU58H, GLY59H, GLY88D, GLY88H, ILE181D, ILE56H, LEU177D, LEU180D, LEU183D, LEU183H, LEU84D, LYS137D, LYS137H, LYS185D, LYS185H, LYS60H, LYS61H, SER174D, SER91H, VAL134H, VAL140D, VAL62H, VAL83H, VAL89D, VAL89H
• D-I: ALA115D, ALA141D, ALA142D, ALA145D, ALA157I, ARG144D, ASN138D, ASP111D, GLU112D, GLU160I, GLY113D, GLY146D, GLY159I, LEU101I, LEU143D, LYS104I, LYS114D, LYS137D, PRO158I, PRO161I, PRO162I, THR154I, TYR139D, VAL110D, VAL140D
• F-J: ALA157J, GLU118F, GLU160J, GLY120F, GLY159J, ILE155J, LEU101F, LYS104F, PRO105F, PRO158J, PRO161J, PRO162J, SER103F, THR119F, VAL102F
• G-H: ILE56H, LYS147G
• G-K: ALA115G, ALA141G, ALA142G, ALA145G, ALA152K, ALA157K, ARG144G, ASN138G, ASN164K, ASP111G, GLN109G, GLU112G, GLU160K, GLY113G, GLY146G, GLY159K, ILE155K, LEU101K, LEU143G, LEU163K, LYS104K, LYS114G, LYS137G, MET153K, PRO105K, PRO158K, PRO161K, PRO162K, THR154K, TYR139G, VAL110G, VAL116G, VAL140G
• G-L: ALA115G, ALA141G, ALA145G, ALA182G, ALA86G, ALA86L, ARG122L, ARG144G, ASN138G, ASN175G, ASN178G, ASN85G, ASN85L, ASP87G, ASP87L, GLN184G, GLN184L, GLN57L, GLU186L, GLU58L, GLY59L, GLY88G, GLY88L, ILE181G, ILE56L, LEU177G, LEU84G, LEU84L, LYS137G, LYS185G, LYS60L, LYS61L, SER174G, SER91L, VAL140G, VAL62L, VAL83L, VAL89G, VAL89L
• H-I: ALA127H, ALA127I, ALA156H, ALA156I, ALA157H, ALA157I, ARG122H, ARG122I, ARG75H, CYS124H, CYS124I, CYS129H, CYS129I, GLU160H, GLU160I, GLU58H, GLY120H, GLY120I, GLY128H, GLY128I, GLY159H, GLY159I, GLY99H, GLY99I, ILE100H, ILE100I, ILE121H, ILE121I, ILE130H, ILE130I, ILE155H, ILE155I, LEU101H, LEU101I, LYS104H, LYS104I, PHE98H, PHE98I, PRO126H, PRO126I, PRO132H, PRO132I, PRO158H, PRO158I, PRO161H, PRO161I, PRO97H, PRO97I, SER103H, SER103I, THR123H, THR123I, THR154H, THR154I, VAL102H, VAL102I, VAL125H, VAL125I
• H-K: ALA182H, ALA79K, ARG179H, ARG67K, ARG75K, ASN164K, ASN171K, ASN175H, ASN53H, ASN71K, ASN74K, ASP111K, ASP165K, ASP72K, CYS54H, GLN169K, GLN68K, GLN73K, GLU112K, GLU186H, GLU45H, GLU69K, GLY48H, GLY48K, GLY55H, HIS148K, HIS66H, ILE155K, ILE52H, ILE56H, LEU149K, LEU151K, LEU163K, LEU166K, LEU183H, LEU43H, LEU49K, LYS147K, LYS150K, LYS61H, PHE167K, PHE64H, PRO97K, SER41H, SER42H, SER51H, THR44H, THR46H, TRP50H, TYR47H, VAL168K, VAL70K, VAL76K, VAL77K, VAL78K
• I-J: ALA79I, ARG179J, ARG67I, ARG75I, ASN171I, ASN175J, ASN53J, ASN71I, ASN74I, ASP111I, ASP165I, ASP72I, CYS54J, GLN169I, GLN68I, GLN73I, GLU112I, GLU186J, GLU45J, GLU69I, GLY48I, GLY48J, GLY55J, HIS148I, HIS66J, ILE52J, LEU149I, LEU151I, LEU163I, LEU166I, LEU183J, LEU43J, LEU49I, LYS147I, LYS150I, LYS61J, PHE167I, PHE64J, PRO97I, SER42J, SER51J, THR44J, THR46J, TRP50J, TYR47J, VAL168I, VAL70I, VAL76I, VAL77I, VAL78I
• K-L: ALA127K, ALA127L, ALA156K, ALA156L, ALA157K, ALA157L, ARG122K, ARG122L, ARG75K, ARG75L, CYS124K, CYS124L, CYS129K, CYS129L, GLU160K, GLU160L, GLU58K, GLU58L, GLY120K, GLY120L, GLY128K, GLY128L, GLY159K, GLY159L, GLY99K, GLY99L, ILE100K, ILE100L, ILE121K, ILE121L, ILE130K, ILE130L, ILE155K, ILE155L, LEU101K, LEU101L, LYS104K, LYS104L, PHE98K, PHE98L, PRO126K, PRO126L, PRO132K, PRO132L, PRO158K, PRO158L, PRO161K, PRO161L, PRO97K, PRO97L, SER103K, SER103L, THR123K, THR123L, THR154K, THR154L, VAL102K, VAL102L, VAL125K, VAL125L