1YF1

structural and biochemical analysis of the link between enzymatic activity and oligomerization in ahpc, a bacterial peroxiredoxin.

• Total interactions analyzed: 45
• Total true interactions: 17
• Strongest Interaction:
  • Chains: C-F
  • Int. Res.: 40
  • Norm. En. per Res.: -3.8022
• 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	-123.448	9.8985	477.358	363.8084	127	36	22	13233	3	41	37
A-F	0.0	0.0	-19.2743	-19.2743	12	1	1	879	0	0	1
A-G	0.0	0.0	-28.651	-28.651	16	1	0	777	0	3	4
A-H	-28.5026	-45.7199	-74.4879	-148.7104	42	5	1	3076	5	23	21
B-C	0.0	12.3355	-147.888	-135.5525	76	2	10	6503	0	28	18
B-F	0.0	0.0	-29.21	-29.21	17	2	1	887	0	3	3
B-G	0.0	0.0	-0.1321	-0.1321	4	0	0	21	0	0	0
B-H	0.0	0.0	-0.04	-0.04	5	0	0	14	0	1	3
C-D	-122.8101	19.8057	516.348	413.3435	125	29	19	12555	2	43	38
C-F	-34.7956	-49.1512	-68.1422	-152.089	40	6	1	2839	4	24	22
C-G	0.0	0.0	-0.4326	-0.4326	6	0	0	59	0	2	5
D-E	0.0	14.9116	-140.429	-125.5174	72	2	10	6369	0	26	18
F-G	-111.2726	13.7845	1242.37	1144.8819	127	27	21	12966	2	42	37
G-H	0.0	12.7608	-149.206	-136.4452	75	2	10	6487	0	28	18
G-I	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
H-I	-114.0181	8.3097	483.801	378.0926	125	20	20	12328	3	42	38
I-J	0.0	12.1905	-145.475	-133.2845	74	1	10	6410	0	27	18

Interface residues

• A-B: ALA117A, ALA117B, ALA120A, ALA120B, ALA132A, ALA132B, ALA137A, ALA137B, ALA144A, ALA144B, ALA153A, ALA153B, ALA154A, ALA154B, ALA158A, ALA158B, ARG105A, ARG105B, ARG111A, ARG111B, ARG119A, ARG119B, ARG142A, ARG142B, ARG149A, ARG149B, ASN109A, ASN109B, ASN4A, ASN4B, ASP108A, ASP108B, ASP113A, ASP118A, ASP118B, ASP125A, ASP125B, ASP143A, ASP143B, ASP146A, ASP146B, CYS165A, CYS165B, CYS46A, CYS46B, GLN131A, GLN131B, GLN155A, GLN155B, GLU112A, GLU114A, GLU134A, GLU134B, GLU138A, GLU138B, GLU163A, GLU163B, GLU49A, GLU49B, GLY139A, GLY139B, GLY141A, GLY141B, GLY162A, GLY162B, HIS160B, ILE129A, ILE129B, ILE130A, ILE130B, ILE133A, ILE133B, ILE140A, ILE140B, ILE151A, ILE151B, ILE3A, ILE3B, LEU147A, LEU147B, LEU2A, LEU2B, LYS150A, LYS150B, LYS152A, LYS152B, MET110A, MET110B, PHE107A, PHE107B, PHE122A, PHE122B, PHE44A, PHE44B, PRO161A, PRO161B, PRO166A, PRO47A, PRO47B, SER145A, SER145B, SER1A, SER1B, THR104B, THR121A, THR121B, THR136A, THR136B, THR43A, THR43B, THR48A, THR48B, THR5A, TRP32A, TRP32B, TYR156A, TYR156B, VAL123A, VAL123B, VAL135A, VAL135B, VAL157A, VAL157B, VAL164A, VAL164B, VAL45A, VAL45B
• A-F: CYS165A, CYS165F, GLU163A, GLU163F, GLY162A, GLY162F, PRO161A, PRO161F, PRO166A, PRO166F, VAL164A, VAL164F
• A-G: ALA159A, CYS165A, GLU114G, GLU138G, GLU163A, GLY162A, HIS160A, LEU116G, PHE42G, PHE44G, PRO161A, PRO166A, THR43G, TYR156A, VAL164A, VAL45G
• A-H: ALA14H, ALA153A, ALA158A, ALA159A, ARG149A, ASN12H, ASP27H, CYS165A, GLN13H, GLN155A, GLN61A, GLU163A, GLU19H, GLU22H, GLU25H, GLU29H, GLU58A, GLU59A, GLY162A, GLY18H, GLY30H, GLY64A, HIS160A, HIS75H, ILE21H, LEU148A, LEU63A, LYS11H, LYS152A, LYS26H, LYS62A, LYS79H, PHE15H, PHE20H, PHE76H, PRO161A, PRO166A, THR24H, THR74H, TYR156A, VAL164A, VAL23H
• B-C: ALA102B, ALA102C, ALA117B, ALA40B, ALA40C, ALA80B, ALA80C, ARG105B, ARG105C, ARG111B, ARG111C, ASP113B, ASP113C, ASP41B, ASP41C, ASP73B, ASP73C, ASP98B, ASP98C, GLN13C, GLU112B, GLU112C, GLU114B, GLU114C, GLU138B, GLU19B, GLU19C, GLY101B, GLY101C, GLY115B, GLY115C, GLY18B, GLY18C, HIS75B, HIS75C, HIS78B, HIS78C, LEU116B, LEU116C, LYS79B, LYS79C, MET110B, MET110C, PHE15B, PHE15C, PHE20B, PHE20C, PHE42B, PHE42C, PHE44B, PHE44C, PHE76B, PHE76C, PRO39B, PRO39C, PRO99B, PRO99C, SER71B, SER83B, SER83C, SER84B, SER84C, THR100B, THR100C, THR43B, THR43C, THR72B, THR72C, THR74B, THR74C, TRP81B, TRP81C, VAL45B, VAL45C, VAL77B, VAL77C
• B-F: ALA159F, ASP113B, CYS165F, CYS46B, GLU114B, GLU138B, GLU163F, GLY162F, HIS160F, PHE42B, PHE44B, PRO161F, PRO166F, THR43B, TYR156F, VAL164F, VAL45B
• B-G: CYS46B, CYS46G, PHE44B, PHE44G
• B-H: CYS46B, GLU19H, GLY18H, LYS79H, THR48B
• C-D: ALA117C, ALA117D, ALA120C, ALA120D, ALA132C, ALA132D, ALA137C, ALA137D, ALA144C, ALA144D, ALA153C, ALA153D, ALA154C, ALA154D, ALA158C, ALA158D, ARG105C, ARG105D, ARG111C, ARG111D, ARG119C, ARG119D, ARG142C, ARG142D, ARG149C, ARG149D, ASN109C, ASN109D, ASN4C, ASN4D, ASP108C, ASP108D, ASP113D, ASP118C, ASP118D, ASP125C, ASP125D, ASP143C, ASP143D, ASP146C, ASP146D, CYS165D, CYS46C, CYS46D, GLN131C, GLN131D, GLN155C, GLN155D, GLU112C, GLU112D, GLU114D, GLU134C, GLU134D, GLU138C, GLU138D, GLU163C, GLU163D, GLU49C, GLU49D, GLY139C, GLY139D, GLY141C, GLY141D, GLY162C, GLY162D, HIS160D, ILE129C, ILE129D, ILE130C, ILE130D, ILE133C, ILE133D, ILE140C, ILE140D, ILE151C, ILE151D, ILE3C, ILE3D, LEU147C, LEU147D, LEU2C, LEU2D, LYS150C, LYS150D, LYS152C, LYS152D, MET110C, MET110D, PHE107C, PHE107D, PHE122C, PHE122D, PHE44C, PHE44D, PRO161C, PRO161D, PRO166D, PRO47C, SER145C, SER145D, SER1C, SER1D, THR121C, THR121D, THR136C, THR136D, THR43C, THR43D, THR48C, THR48D, THR5D, THR87C, TRP32C, TRP32D, TYR156C, TYR156D, VAL123C, VAL123D, VAL135C, VAL135D, VAL157C, VAL157D, VAL164D, VAL45C, VAL45D
• C-F: ALA14C, ALA153F, ALA159F, ARG149F, ASN12C, ASP27C, CYS165F, GLN13C, GLN155F, GLN61F, GLU163F, GLU19C, GLU22C, GLU25C, GLU29C, GLU58F, GLU59F, GLY162F, GLY18C, GLY30C, GLY64F, HIS160F, HIS75C, ILE21C, LEU63F, LYS11C, LYS152F, LYS26C, LYS62F, LYS79C, PHE15C, PHE20C, PHE76C, PRO161F, PRO166F, THR24C, THR28C, TYR156F, VAL164F, VAL23C
• C-G: CYS46G, GLU19C, GLY141G, GLY18C, LYS79C, THR48G
• D-E: ALA102D, ALA102E, ALA40D, ALA40E, ALA80D, ALA80E, ARG105D, ARG105E, ARG111D, ARG111E, ASP113D, ASP113E, ASP41D, ASP41E, ASP73D, ASP73E, ASP98D, ASP98E, GLN13D, GLU112D, GLU112E, GLU114D, GLU114E, GLU19D, GLY101D, GLY101E, GLY115D, GLY115E, GLY18D, GLY18E, HIS75D, HIS75E, HIS78D, HIS78E, LEU116D, LEU116E, LYS79D, LYS79E, MET110D, MET110E, PHE15D, PHE15E, PHE20D, PHE20E, PHE42D, PHE42E, PHE44D, PHE44E, PHE76D, PHE76E, PRO39D, PRO39E, PRO99D, PRO99E, SER71E, SER83D, SER84D, SER84E, THR100D, THR100E, THR43D, THR43E, THR72D, THR72E, THR74D, THR74E, TRP81D, TRP81E, VAL45D, VAL45E, VAL77D, VAL77E
• F-G: ALA117F, ALA117G, ALA120F, ALA120G, ALA132F, ALA132G, ALA137F, ALA137G, ALA144F, ALA144G, ALA153F, ALA153G, ALA154F, ALA154G, ALA158F, ALA158G, ARG105F, ARG111F, ARG111G, ARG119F, ARG119G, ARG142F, ARG142G, ARG149F, ARG149G, ASN109F, ASN109G, ASN4F, ASN4G, ASP108F, ASP108G, ASP113F, ASP118F, ASP118G, ASP125F, ASP125G, ASP143F, ASP143G, ASP146F, ASP146G, ASP52G, CYS165F, CYS165G, CYS46F, CYS46G, GLN131F, GLN131G, GLN155F, GLN155G, GLU112F, GLU112G, GLU114F, GLU134F, GLU134G, GLU138F, GLU138G, GLU163F, GLU163G, GLU49F, GLU49G, GLY139F, GLY139G, GLY141F, GLY141G, GLY162F, GLY162G, ILE129F, ILE129G, ILE130F, ILE130G, ILE133F, ILE133G, ILE140F, ILE140G, ILE151F, ILE151G, ILE3F, ILE3G, LEU147F, LEU147G, LEU2F, LEU2G, LYS150F, LYS150G, LYS152F, LYS152G, MET110F, MET110G, PHE107F, PHE107G, PHE122F, PHE122G, PHE44F, PHE44G, PRO161F, PRO161G, PRO166F, PRO47F, PRO47G, SER145F, SER145G, SER1F, SER1G, SER85G, THR104F, THR121F, THR121G, THR136F, THR136G, THR43F, THR43G, THR48F, THR48G, TRP32F, TRP32G, TYR156F, TYR156G, VAL123F, VAL123G, VAL135F, VAL135G, VAL157F, VAL157G, VAL164F, VAL164G, VAL45F, VAL45G
• G-H: ALA102G, ALA102H, ALA117G, ALA40G, ALA40H, ALA80G, ALA80H, ARG105G, ARG105H, ARG111G, ARG111H, ASP113G, ASP113H, ASP41G, ASP41H, ASP73G, ASP73H, ASP98G, ASP98H, GLN13H, GLU112G, GLU112H, GLU114G, GLU114H, GLU138H, GLU19G, GLU19H, GLY101G, GLY101H, GLY115G, GLY115H, GLY18G, GLY18H, HIS75G, HIS75H, HIS78G, HIS78H, LEU116G, LEU116H, LYS79G, LYS79H, MET110G, MET110H, PHE15G, PHE15H, PHE20G, PHE20H, PHE42G, PHE42H, PHE44G, PHE44H, PHE76G, PHE76H, PRO39G, PRO39H, PRO99G, PRO99H, SER83G, SER83H, SER84G, SER84H, THR100G, THR100H, THR43G, THR43H, THR72G, THR72H, THR74G, THR74H, TRP81G, TRP81H, VAL45G, VAL45H, VAL77G, VAL77H
• G-I: PHE76G, VAL164I
• H-I: ALA117H, ALA117I, ALA120H, ALA120I, ALA132H, ALA132I, ALA137H, ALA137I, ALA144H, ALA144I, ALA153H, ALA153I, ALA154H, ALA154I, ALA158H, ALA158I, ARG105H, ARG111H, ARG111I, ARG119H, ARG119I, ARG142H, ARG142I, ARG149H, ARG149I, ASN109H, ASN109I, ASN4H, ASN4I, ASP108H, ASP108I, ASP113H, ASP113I, ASP118H, ASP118I, ASP125H, ASP125I, ASP143H, ASP143I, ASP146H, ASP146I, CYS165I, CYS46H, CYS46I, GLN131H, GLN131I, GLN155H, GLN155I, GLU112H, GLU112I, GLU114H, GLU114I, GLU134H, GLU134I, GLU138H, GLU138I, GLU163H, GLU163I, GLU49H, GLU49I, GLY139H, GLY139I, GLY141H, GLY141I, GLY162H, GLY162I, HIS160H, HIS160I, ILE129H, ILE129I, ILE130H, ILE130I, ILE133H, ILE133I, ILE140H, ILE140I, ILE151H, ILE151I, ILE3H, ILE3I, LEU147H, LEU147I, LEU2H, LEU2I, LYS150H, LYS150I, LYS152H, LYS152I, MET110H, MET110I, PHE107H, PHE107I, PHE122H, PHE122I, PHE44H, PHE44I, PRO161H, PRO166I, PRO47H, SER145H, SER145I, SER1H, SER1I, THR104H, THR121H, THR121I, THR136H, THR136I, THR43H, THR43I, THR48H, THR87H, TRP32H, TRP32I, TYR156H, TYR156I, VAL123H, VAL123I, VAL135H, VAL135I, VAL157H, VAL157I, VAL164I, VAL45H, VAL45I
• I-J: ALA102I, ALA102J, ALA40I, ALA40J, ALA80I, ALA80J, ARG105I, ARG105J, ARG111I, ARG111J, ASP113I, ASP113J, ASP41I, ASP41J, ASP73I, ASP73J, ASP98I, ASP98J, GLU112I, GLU112J, GLU114I, GLU114J, GLU19I, GLU19J, GLY101I, GLY101J, GLY115I, GLY115J, GLY18I, GLY18J, HIS75I, HIS75J, HIS78I, HIS78J, LEU116I, LEU116J, LYS79I, LYS79J, MET110I, MET110J, PHE15I, PHE15J, PHE20I, PHE20J, PHE42I, PHE42J, PHE44I, PHE44J, PHE76I, PHE76J, PRO39I, PRO39J, PRO99I, PRO99J, SER71I, SER71J, SER83I, SER83J, SER84I, SER84J, THR100I, THR100J, THR43I, THR43J, THR72I, THR72J, THR74I, THR74J, TRP81I, TRP81J, VAL45I, VAL45J, VAL77I, VAL77J