1ND0

cationic cyclization antibody 4c6 complex with transition state analog

• Total interactions analyzed: 28
• Total true interactions: 7
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 85
  • Norm. En. per Res.: -1.1878
• Hub Node: A(3)

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	-58.1102	-20.4628	288.768	210.195	199	25	7	20248	1	17	14
A-C	-17.8582	18.8206	-105.163	-104.2006	88	1	0	5141	0	22	25
A-H	-4.2044	17.7279	-40.943	-27.4195	30	0	0	1910	1	4	6
C-D	-38.9004	-18.5677	275.73	218.2619	201	24	7	20108	1	17	15
E-F	-47.5153	-21.2323	202.021	133.2734	199	26	7	20317	1	17	13
E-G	-8.5695	4.8798	-97.2714	-100.9611	85	1	0	4914	0	19	27
G-H	-56.9518	-20.5055	90.0056	12.5484	203	29	7	20853	1	18	14

Interface residues

• A-B: ALA100B, ALA125B, ALA130A, ALA176B, ALA34B, ALA93B, ARG1B, ARG228B, ARG38B, ARG46A, ASN137A, ASN138A, ASN161A, ASN210A, ASN212A, ASN28A, ASN34A, ASN35B, ASN43B, ASN60B, ASP130B, ASP165A, ASP167A, ASP170A, ASP1A, ASP55A, ASP99B, CYS128B, CYS134A, CYS142B, CYS214A, CYS88A, CYS92B, GLN105B, GLN124A, GLN179B, GLN38A, GLN39B, GLN42A, GLN6A, GLN6B, GLN90A, GLU123A, GLU213A, GLU226B, GLU46B, GLY100A, GLY100B, GLY101A, GLY101B, GLY104B, GLY106B, GLY129A, GLY129B, GLY135B, GLY141B, GLY158A, GLY169B, GLY229B, GLY41A, GLY42B, GLY49B, GLY51A, GLY57A, GLY91A, GLY94B, GLY99A, HIS172B, HIS59B, HIS93A, ILE117A, ILE223B, ILE37B, ILE48A, LEU124B, LEU125A, LEU136A, LEU140B, LEU143B, LEU160A, LEU178B, LEU179A, LEU181A, LEU184B, LEU187B, LEU33A, LEU36A, LEU45B, LEU47A, LEU4B, LEU50A, LEU54A, LEU63B, LEU95B, LEU96B, LYS103A, LYS145B, LYS169A, LYS207A, LYS221B, LYS222B, LYS30A, LYS44B, LYS45A, LYS53A, MET175A, MET48B, PHE118A, PHE135A, PHE139A, PHE174B, PHE209A, PHE32A, PHE33B, PHE40B, PHE56B, PHE94A, PHE98A, PRO119A, PRO120A, PRO123B, PRO126B, PRO175B, PRO227B, PRO230B, PRO44A, PRO61B, PRO95A, SER102B, SER116A, SER120B, SER121A, SER122A, SER127A, SER131A, SER136B, SER137B, SER162A, SER167B, SER168B, SER174A, SER176A, SER177A, SER180B, SER188B, SER189B, SER190B, SER208A, SER43A, SER56A, SER58B, SER62B, THR114A, THR126A, THR133B, THR139B, THR164A, THR172A, THR173B, THR178A, THR180A, THR186B, THR192B, THR31A, THR57B, THR89B, THR97A, TRP103B, TRP157B, TRP163A, TRP36B, TRP47B, TRP89A, TRP97B, TYR122B, TYR173A, TYR186A, TYR49A, TYR50B, TYR86A, TYR87A, TYR91B, TYR96A, TYR98B, VAL115A, VAL121B, VAL127B, VAL132A, VAL133A, VAL138B, VAL144B, VAL159A, VAL171B, VAL177B, VAL191B, VAL2B, VAL3A, VAL58A, VAL85A
• A-C: ALA19A, ALA19C, ARG77A, ARG77C, ASN145A, ASN145C, ASP110A, ASP110C, ASP143A, ASP143C, GLN156A, GLN156C, GLN17A, GLN17C, GLU105A, GLU105C, GLY16A, GLY16C, HIS198A, HIS198C, ILE11A, ILE11C, ILE144A, ILE144C, ILE15A, ILE15C, ILE21A, ILE21C, ILE75A, ILE75C, LEU104A, LEU104C, LEU73A, LEU73C, LYS107A, LYS107C, LYS142A, LYS142C, LYS147A, LYS147C, LYS199A, LYS199C, LYS74A, LYS74C, PRO141A, PRO141C, PRO18A, PRO18C, PRO204A, PRO204C, PRO8A, PRO8C, SER12A, SER12C, SER201A, SER201C, SER203A, SER203C, SER20A, SER20C, SER22A, SER22C, SER76A, SER76C, SER7A, SER7C, THR102A, THR102C, THR10A, THR10C, THR14A, THR14C, THR197A, THR197C, THR200A, THR200C, THR202A, THR202C, THR72A, THR72C, TYR140A, TYR140C, VAL13A, VAL13C, VAL146A, VAL146C, VAL78A, VAL78C
• A-H: ARG188A, ARG211A, ARG71H, ASN190A, ASN212A, ASN52H, ASN76H, ASP184A, ASP32H, GLU185A, GLU187A, GLY128A, GLY55H, HIS189A, ILE29H, LEU125A, LEU96H, LYS183A, PHE56H, SER28H, SER31H, SER54H, THR126A, THR30H, THR73H, TRP97H, TYR186A, TYR27H, TYR53H, TYR98H
• C-D: ALA100D, ALA125D, ALA130C, ALA176D, ALA34D, ALA93D, ARG1D, ARG211C, ARG228D, ARG38D, ARG46C, ASN137C, ASN138C, ASN161C, ASN210C, ASN212C, ASN27C, ASN28C, ASN34C, ASN35D, ASN43D, ASN60D, ASP130D, ASP165C, ASP167C, ASP170C, ASP1C, ASP55C, ASP99D, CYS128D, CYS134C, CYS142D, CYS214C, CYS88C, CYS92D, GLN105D, GLN124C, GLN179D, GLN38C, GLN39D, GLN42C, GLN6C, GLN6D, GLN90C, GLU123C, GLU213C, GLU226D, GLU46D, GLY100C, GLY100D, GLY101C, GLY101D, GLY104D, GLY106D, GLY128C, GLY129C, GLY129D, GLY141D, GLY158C, GLY169D, GLY229D, GLY41C, GLY42D, GLY49D, GLY51C, GLY57C, GLY91C, GLY94D, GLY99C, HIS172D, HIS59D, HIS93C, ILE117C, ILE223D, ILE37D, ILE48C, LEU124D, LEU125C, LEU136C, LEU140D, LEU143D, LEU160C, LEU178D, LEU179C, LEU181C, LEU184D, LEU187D, LEU33C, LEU36C, LEU45D, LEU47C, LEU4D, LEU50C, LEU54C, LEU63D, LEU95D, LEU96D, LYS103C, LYS145D, LYS169C, LYS207C, LYS221D, LYS222D, LYS30C, LYS44D, LYS45C, LYS53C, MET175C, MET48D, PHE118C, PHE135C, PHE139C, PHE174D, PHE209C, PHE32C, PHE33D, PHE40D, PHE56D, PHE94C, PHE98C, PRO119C, PRO120C, PRO123D, PRO126D, PRO175D, PRO227D, PRO230D, PRO44C, PRO61D, PRO95C, SER102D, SER116C, SER120D, SER121C, SER122C, SER127C, SER131C, SER136D, SER137D, SER162C, SER167D, SER168D, SER174C, SER176C, SER177C, SER180D, SER188D, SER189D, SER190D, SER208C, SER43C, SER56C, SER58D, SER62D, THR114C, THR126C, THR133D, THR139D, THR164C, THR172C, THR173D, THR178C, THR180C, THR186D, THR192D, THR31C, THR57D, THR89D, THR97C, TRP103D, TRP157D, TRP163C, TRP36D, TRP47D, TRP89C, TRP97D, TYR122D, TYR173C, TYR185D, TYR186C, TYR49C, TYR50D, TYR86C, TYR87C, TYR91D, TYR96C, TYR98D, VAL115C, VAL121D, VAL127D, VAL132C, VAL133C, VAL138D, VAL144D, VAL159C, VAL171D, VAL177D, VAL191D, VAL2D, VAL58C, VAL85C
• E-F: ALA100F, ALA125F, ALA130E, ALA176F, ALA34F, ALA93F, ARG1F, ARG228F, ARG38F, ARG46E, ASN137E, ASN138E, ASN161E, ASN210E, ASN28E, ASN34E, ASN35F, ASN43F, ASN60F, ASP130F, ASP165E, ASP167E, ASP170E, ASP1E, ASP55E, ASP99F, CYS128F, CYS134E, CYS142F, CYS214E, CYS88E, CYS92F, GLN105F, GLN124E, GLN179F, GLN38E, GLN39F, GLN42E, GLN6E, GLN6F, GLN90E, GLU123E, GLU213E, GLU226F, GLU46F, GLY100E, GLY100F, GLY101E, GLY101F, GLY104F, GLY106F, GLY128E, GLY129E, GLY129F, GLY141F, GLY158E, GLY169F, GLY229F, GLY41E, GLY42F, GLY49F, GLY51E, GLY57E, GLY91E, GLY94F, GLY99E, HIS172F, HIS59F, HIS93E, ILE117E, ILE223F, ILE37F, ILE48E, LEU124F, LEU125E, LEU136E, LEU140F, LEU143F, LEU160E, LEU178F, LEU179E, LEU181E, LEU184F, LEU187F, LEU33E, LEU36E, LEU45F, LEU47E, LEU4F, LEU50E, LEU54E, LEU63F, LEU95F, LEU96F, LYS103E, LYS145F, LYS169E, LYS207E, LYS221F, LYS222F, LYS30E, LYS44F, LYS45E, LYS53E, MET175E, MET48F, PHE118E, PHE135E, PHE139E, PHE174F, PHE209E, PHE32E, PHE33F, PHE40F, PHE56F, PHE94E, PHE98E, PRO119E, PRO120E, PRO123F, PRO126F, PRO175F, PRO227F, PRO230F, PRO44E, PRO61F, PRO95E, SER102F, SER116E, SER120F, SER121E, SER122E, SER127E, SER131E, SER136F, SER137F, SER162E, SER167F, SER168F, SER174E, SER176E, SER177E, SER180F, SER188F, SER189F, SER190F, SER208E, SER43E, SER56E, SER58F, SER62F, THR114E, THR126E, THR133F, THR139F, THR164E, THR172E, THR173F, THR178E, THR180E, THR186F, THR192F, THR31E, THR57F, THR89F, THR97E, TRP103F, TRP157F, TRP163E, TRP36F, TRP47F, TRP89E, TRP97F, TYR122F, TYR173E, TYR185F, TYR186E, TYR49E, TYR50F, TYR86E, TYR87E, TYR91F, TYR96E, TYR98F, VAL115E, VAL121F, VAL127F, VAL132E, VAL133E, VAL138F, VAL144F, VAL159E, VAL171F, VAL177F, VAL191F, VAL2F, VAL3E, VAL58E, VAL85E
• E-G: ALA19E, ALA19G, ARG77E, ARG77G, ASN145E, ASN145G, ASP110E, ASP110G, ASP143E, ASP143G, GLN156E, GLN156G, GLN17E, GLN17G, GLU105E, GLU105G, GLY16E, GLY16G, HIS198E, HIS198G, ILE11E, ILE11G, ILE144E, ILE144G, ILE15E, ILE15G, ILE21E, ILE21G, ILE75E, ILE75G, LEU104E, LEU104G, LEU73E, LEU73G, LYS107E, LYS107G, LYS142E, LYS142G, LYS147E, LYS147G, LYS199E, LYS199G, LYS74E, LYS74G, PRO141E, PRO141G, PRO18E, PRO18G, PRO8E, PRO8G, SER12E, SER12G, SER201E, SER201G, SER203E, SER203G, SER20E, SER20G, SER22E, SER22G, SER76E, SER76G, SER7E, SER7G, THR102E, THR102G, THR10E, THR10G, THR14E, THR14G, THR197E, THR197G, THR200E, THR200G, THR202E, THR202G, THR72E, THR72G, TYR140E, TYR140G, VAL13E, VAL13G, VAL146E, VAL78E, VAL78G
• G-H: ALA100H, ALA125H, ALA130G, ALA176H, ALA34H, ALA93H, ARG1H, ARG211G, ARG228H, ARG38H, ARG46G, ASN137G, ASN138G, ASN161G, ASN210G, ASN212G, ASN27G, ASN28G, ASN34G, ASN35H, ASN43H, ASN60H, ASP130H, ASP165G, ASP167G, ASP170G, ASP1G, ASP55G, ASP99H, CYS128H, CYS134G, CYS142H, CYS214G, CYS88G, CYS92H, GLN105H, GLN124G, GLN166G, GLN179H, GLN38G, GLN39H, GLN42G, GLN6G, GLN6H, GLN90G, GLU123G, GLU213G, GLU226H, GLU46H, GLY100G, GLY100H, GLY101G, GLY101H, GLY104H, GLY106H, GLY128G, GLY129G, GLY129H, GLY141H, GLY158G, GLY169H, GLY229H, GLY41G, GLY42H, GLY49H, GLY51G, GLY57G, GLY91G, GLY94H, GLY99G, HIS172H, HIS59H, HIS93G, ILE117G, ILE223H, ILE37H, ILE48G, LEU124H, LEU125G, LEU136G, LEU140H, LEU143H, LEU160G, LEU178H, LEU179G, LEU181G, LEU184H, LEU187H, LEU33G, LEU36G, LEU45H, LEU47G, LEU4H, LEU50G, LEU54G, LEU95H, LEU96H, LYS103G, LYS145H, LYS169G, LYS207G, LYS221H, LYS222H, LYS30G, LYS44H, LYS45G, LYS53G, MET175G, MET48H, PHE118G, PHE135G, PHE139G, PHE174H, PHE209G, PHE32G, PHE33H, PHE40H, PHE56H, PHE94G, PHE98G, PRO119G, PRO120G, PRO123H, PRO126H, PRO175H, PRO227H, PRO230H, PRO44G, PRO61H, PRO95G, SER102H, SER116G, SER120H, SER121G, SER122G, SER127G, SER131G, SER136H, SER137H, SER162G, SER167H, SER168G, SER168H, SER174G, SER176G, SER177G, SER180H, SER188H, SER189H, SER190H, SER208G, SER43G, SER56G, SER58H, SER62H, THR114G, THR126G, THR133H, THR139H, THR164G, THR172G, THR173H, THR178G, THR180G, THR186H, THR192H, THR31G, THR57H, THR89H, THR97G, TRP103H, TRP157H, TRP163G, TRP199H, TRP36H, TRP47H, TRP89G, TRP97H, TYR122H, TYR173G, TYR185H, TYR186G, TYR49G, TYR50H, TYR86G, TYR87G, TYR91H, TYR96G, TYR98H, VAL115G, VAL121H, VAL127H, VAL132G, VAL133G, VAL138H, VAL144H, VAL159G, VAL171H, VAL177H, VAL191H, VAL2H, VAL58G, VAL85G