3C6L

crystal structure of mouse mhc class ii i-ab/3k peptide complexed with mouse tcr 2w20

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 218
  • Norm. En. per Res.: -5.2
• 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	-44.346	5.6265	-509.531	-548.2505	196	32	10	21551	8	48	47
A-C	-2.1639	17.9228	-13.585	2.1739	17	2	0	739	0	1	5
A-D	-15.8689	8.1301	-56.3841	-64.1229	39	5	0	2855	2	25	24
B-C	-7.0808	-12.5299	-81.1162	-100.727	42	15	3	2998	1	8	12
B-D	0.0	35.3474	-76.3167	-40.9693	32	3	0	2417	0	6	6
C-D	-185.1963	-140.806	-783.152	-1109.1543	215	58	23	31913	12	52	53
C-H	-34.5011	-13.1144	-87.6991	-135.3146	40	11	1	3022	4	19	18
D-G	-11.2397	-9.0657	-69.2091	-89.5145	35	11	1	2693	3	19	17
D-H	-9.7093	-31.5815	-197.251	-238.5418	118	13	5	8973	2	41	34
E-F	-28.3088	4.8831	-504.787	-528.2126	197	31	11	21166	7	47	44
E-G	0.0	16.2659	-10.9736	5.2923	17	2	0	772	0	1	5
E-H	-2.7721	29.898	-60.3409	-33.215	40	13	0	3120	1	26	23
F-G	-10.5465	-7.9508	-60.5227	-79.02	44	22	4	3105	1	9	11
F-H	-3.9301	23.1175	-65.1545	-45.967	32	6	0	2268	0	6	5
G-H	-198.2017	-136.5644	-798.827	-1133.5931	218	83	22	32035	9	52	51

Interface residues

• A-B: ALA119A, ALA129B, ALA132B, ALA137B, ALA143B, ALA165A, ALA172B, ALA173A, ALA175A, ALA229B, ALA231B, ALA44A, ALA48A, ALA90A, ALA90B, ALA91A, ALA94B, ARG106B, ARG127A, ARG144B, ARG185B, ARG187B, ARG234B, ARG34B, ARG42B, ARG50A, ARG7B, ARG98A, ASN115A, ASN133B, ASN171A, ASN177B, ASN178A, ASN29B, ASN97A, ASP103A, ASP125A, ASP130A, ASP138A, ASP157A, ASP162A, ASP167A, ASP169B, ASP30A, ASP36B, ASP57B, ASP93A, ASP93B, CYS134A, CYS141B, CYS181B, CYS89A, CYS89B, GLN106A, GLN122A, GLN129A, GLN135B, GLN171B, GLN1A, GLN2A, GLN35B, GLN37A, GLN4B, GLN5A, GLN8A, GLN99B, GLU117A, GLU125B, GLU130B, GLU175B, GLU230B, GLU41A, GLU54B, GLU98B, GLY102A, GLY102B, GLY104A, GLY104B, GLY152A, GLY165B, GLY172A, GLY38B, GLY40A, GLY40B, GLY56B, GLY92B, GLY96B, HIS163B, HIS39B, ILE131B, ILE155A, ILE174A, ILE227B, ILE44B, ILE58B, ILE99A, LEU123A, LEU123B, LEU133A, LEU135A, LEU139B, LEU142B, LEU161A, LEU182B, LEU186B, LEU41B, LEU43B, LEU45A, LYS120B, LYS124A, LYS128B, LYS134B, LYS136B, LYS147A, LYS158A, LYS164A, LYS169A, LYS174B, LYS55B, MET163A, MET166A, PHE100A, PHE101A, PHE101B, PHE124B, PHE136A, PHE139A, PHE146B, PHE154A, PHE192B, PHE38A, PHE88A, PHE88B, PRO103B, PRO116A, PRO119B, PRO126A, PRO126B, PRO170B, PRO33A, PRO39A, PRO43A, PRO59B, SER122B, SER127B, SER128A, SER131A, SER151A, SER164B, SER167B, SER168A, SER170A, SER176B, SER177A, SER179B, SER183B, SER184B, SER189B, SER228B, SER42A, SER92A, THR132A, THR137A, THR138B, THR153A, THR156A, THR159A, THR168B, THR37B, THR86A, TRP176A, TRP193B, TRP232B, TRP95B, TYR100B, TYR121A, TYR173B, TYR178B, TYR180B, TYR31A, TYR31B, TYR33B, TYR35A, TYR46B, TYR48B, TYR97B, VAL108A, VAL120A, VAL121B, VAL140B, VAL160A, VAL162B, VAL166B, VAL188B, VAL2B, VAL86B
• A-C: ARG98A, ASN63C, ASN97A, ASP26A, ASP56C, ASP93A, GLN1A, GLN58C, GLN62C, GLY59C, GLY60C, LEU61C, PHE100A, PHE55C, PRO57C, SER54C, THR28A
• A-D: ALA3D, ALA48A, ALA99D, ARG50A, ARG96D, ARG98A, ASN108D, ASN97A, ASP102D, ASP26A, ASP30A, ASP93A, GLN1A, GLN4D, GLU100D, GLU2D, GLU92D, GLU95D, HIS107D, ILE93D, LEU45A, LYS5D, LYS67A, LYS70A, LYS7D, PHE1D, PHE29A, PHE32A, PRO112D, PRO51A, PRO91D, SER27A, SER92A, THR103D, THR28A, THR97D, TYR31A, VAL104D, VAL52A
• B-C: ALA50B, ALA65C, ALA94B, ASN26B, ASN28B, ASN29B, ASN63C, ASN70C, ASP56C, ASP93B, GLN58C, GLN62C, GLN69B, GLU54B, GLY49B, GLY51B, GLY56B, GLY59C, GLY60C, GLY92B, GLY96B, HIS69C, ILE64C, LEU61C, LYS40C, LYS55B, LYS68C, MET30B, PHE55C, PRO57C, SER12C, SER47B, SER52B, THR53B, TRP95B, TYR23C, TYR31B, TYR46B, TYR48B, VAL66C, VAL67C, VAL73C
• B-D: ALA11D, ALA6D, ALA8D, ALA94B, ARG96D, ASN26B, ASN28B, ASN29B, ASN9D, ASP93B, GLN4D, GLN69B, GLN90D, GLU92D, GLU95D, GLU98B, GLY92B, GLY96B, HIS27B, ILE93D, LEU94D, LYS10D, LYS5D, LYS7D, PHE37D, PRO91D, THR97D, TRP95B, TYR100B, TYR86D, TYR97B, VAL12D
• C-D: ALA11D, ALA152D, ALA3C, ALA3D, ALA53C, ALA65C, ALA6D, ALA75D, ALA83C, ALA84D, ALA87C, ALA8D, ARG106D, ARG119D, ARG120D, ARG142C, ARG176D, ARG31D, ARG49D, ARG51D, ARG55D, ARG60D, ARG65D, ARG77C, ARG81D, ARG96D, ASN104C, ASN108D, ASN112C, ASN125D, ASN141C, ASN177D, ASN45D, ASN59D, ASN63C, ASN70C, ASN79C, ASN85C, ASN9D, ASP143C, ASP148D, ASP179D, ASP19C, ASP28C, ASP30C, ASP4C, ASP56C, ASP83D, CYS105D, CYS41D, GLN15C, GLN173D, GLN183D, GLN22C, GLN36D, GLN48D, GLN4D, GLN51C, GLN58C, GLN62C, GLU100D, GLU113D, GLU122D, GLU182C, GLU26C, GLU2C, GLU2D, GLU31C, GLU40D, GLU48C, GLU61D, GLU62D, GLU78D, GLU86C, GLY10C, GLY111D, GLY178D, GLY18C, GLY21C, GLY29C, GLY39D, GLY46D, GLY50C, GLY59C, GLY60C, GLY72C, GLY7C, GLY80D, HIS107D, HIS115D, HIS147C, HIS168C, HIS32D, HIS5C, HIS69C, ILE107C, ILE113C, ILE11C, ILE128D, ILE175D, ILE1C, ILE20C, ILE50D, ILE57D, ILE64C, LEU118D, LEU149C, LEU185D, LEU32C, LEU46C, LEU52C, LEU71C, LEU74C, LEU79D, LEU99C, LYS10D, LYS153D, LYS5D, LYS68C, LYS76C, LYS7D, LYS95C, MET38D, MET45C, PHE109C, PHE114C, PHE139C, PHE146C, PHE149D, PHE182D, PHE1D, PHE25C, PHE27C, PHE33C, PHE33D, PHE37D, PHE43D, PHE49C, PHE55C, PHE93C, PRO112D, PRO115C, PRO116C, PRO151D, PRO17C, PRO57C, PRO82C, PRO82D, PRO94C, PRO97C, SER117D, SER129D, SER12C, SER131D, SER145C, SER145D, SER16C, SER54C, SER78C, SER80C, SER96C, THR105C, THR114D, THR116D, THR136C, THR147D, THR181D, THR24C, THR42C, THR44D, THR47D, THR54D, THR75C, THR77D, THR81C, THR84C, THR8C, THR91C, TRP169C, TRP180D, TRP44C, TRP87D, TYR109D, TYR134C, TYR144C, TYR14C, TYR150D, TYR151C, TYR23C, TYR35D, TYR42D, TYR52D, TYR56D, TYR58D, TYR63D, TYR9C, VAL104D, VAL117C, VAL126D, VAL127D, VAL12D, VAL13C, VAL140C, VAL143D, VAL146D, VAL34D, VAL35C, VAL53D, VAL64D, VAL66C, VAL67C, VAL6C, VAL73C, VAL76D, VAL98C
• C-H: ALA3C, ARG142C, ARG157H, ARG160H, ARG193H, ARG194H, ASN141C, ASN161H, ASP111C, ASP143C, ASP28C, ASP30C, ASP4C, GLN163H, GLN89C, GLU164H, GLU165H, GLU189H, GLU196H, GLU2C, GLY162H, GLY29C, GLY7C, HIS139H, HIS201H, HIS5C, ILE1C, LEU142H, MET190H, PHE159H, PRO192H, SER145C, THR166H, THR191H, TRP158H, TRP215H, TYR144C, TYR198H, VAL167H, VAL6C
• D-G: ALA3G, ARG142G, ARG157D, ARG160D, ARG193D, ARG194D, ASN141G, ASN161D, ASP143G, ASP28G, ASP4G, GLN163D, GLN89G, GLU164D, GLU165D, GLU189D, GLU196D, GLU2G, GLY162D, GLY29G, GLY7G, HIS139D, HIS5G, LEU142D, LEU188D, MET190D, PHE159D, PRO192D, THR166D, THR191D, TRP158D, TYR144G, TYR198D, VAL167D, VAL6G
• D-H: ALA152D, ALA152H, ARG157D, ARG157H, ARG160D, ARG160H, ARG176D, ARG176H, ARG193D, ARG193H, ARG194D, ARG194H, ARG49D, ARG49H, ARG51D, ARG51H, ARG55D, ARG55H, ARG65D, ARG65H, ASN161D, ASN161H, ASN45D, ASN45H, CYS41D, CYS41H, GLN163D, GLN163H, GLN173D, GLN173H, GLN183D, GLN183H, GLU164D, GLU164H, GLU165D, GLU165H, GLU189D, GLU189H, GLU196D, GLU196H, GLU203H, GLU40D, GLU40H, GLU62D, GLU62H, GLY162D, GLY162H, GLY168D, GLY168H, GLY195D, GLY195H, GLY46D, GLY46H, ILE154D, ILE154H, ILE175D, ILE175H, ILE50D, ILE50H, ILE57D, LEU174D, LEU174H, LEU185D, LEU185H, LEU188D, LEU188H, LYS153D, LYS153H, LYS155D, LYS155H, MET187D, MET187H, MET190D, MET190H, MET38D, MET38H, PHE149D, PHE149H, PHE159D, PHE159H, PHE182D, PHE182H, PHE43D, PHE43H, PRO151D, PRO151H, SER170D, SER170H, SER171D, SER171H, THR141D, THR141H, THR166D, THR166H, THR172D, THR172H, THR44D, THR44H, THR77D, TRP158D, TRP158H, TYR42D, TYR42H, VAL156D, VAL167D, VAL167H, VAL169D, VAL169H, VAL184D, VAL184H, VAL186D, VAL186H, VAL197D, VAL197H, VAL53D, VAL53H, VAL76D, VAL76H
• E-F: ALA119E, ALA129F, ALA132F, ALA137F, ALA143F, ALA165E, ALA173E, ALA175E, ALA190F, ALA229F, ALA231F, ALA44E, ALA48E, ALA90E, ALA90F, ALA91E, ALA94F, ARG106F, ARG127E, ARG144F, ARG185F, ARG187F, ARG234F, ARG34F, ARG42F, ARG50E, ARG7F, ARG98E, ASN115E, ASN133F, ASN171E, ASN177F, ASN178E, ASN29F, ASN97E, ASP103E, ASP125E, ASP130E, ASP138E, ASP157E, ASP162E, ASP167E, ASP169F, ASP30E, ASP36F, ASP57F, ASP93E, ASP93F, CYS134E, CYS141F, CYS181F, CYS202F, CYS89E, CYS89F, GLN106E, GLN122E, GLN129E, GLN135F, GLN171F, GLN1E, GLN2E, GLN35F, GLN37E, GLN4F, GLN5E, GLN8E, GLN99F, GLU117E, GLU125F, GLU130F, GLU175F, GLU230F, GLU41E, GLU54F, GLU98F, GLY102E, GLY102F, GLY104E, GLY104F, GLY152E, GLY165F, GLY172E, GLY38F, GLY40E, GLY40F, GLY56F, GLY92F, GLY96F, HIS163F, HIS39F, ILE113E, ILE131F, ILE155E, ILE174E, ILE227F, ILE44F, ILE58F, ILE99E, LEU123E, LEU123F, LEU133E, LEU135E, LEU139F, LEU142F, LEU161E, LEU182F, LEU186F, LEU41F, LEU43F, LEU45E, LYS120F, LYS124E, LYS128F, LYS134F, LYS136F, LYS147E, LYS158E, LYS164E, LYS169E, LYS174F, LYS55F, MET163E, MET166E, PHE100E, PHE101E, PHE101F, PHE124F, PHE136E, PHE139E, PHE146F, PHE154E, PHE192F, PHE38E, PHE88E, PHE88F, PRO103F, PRO116E, PRO119F, PRO126E, PRO126F, PRO170F, PRO33E, PRO39E, PRO43E, PRO59F, SER122F, SER127F, SER128E, SER131E, SER151E, SER164F, SER167F, SER168E, SER170E, SER176F, SER177E, SER179F, SER183F, SER184F, SER189F, SER228F, SER42E, SER92E, THR132E, THR137E, THR138F, THR156E, THR159E, THR168F, THR37F, THR86E, TRP176E, TRP193F, TRP232F, TRP95F, TYR100F, TYR121E, TYR173F, TYR178F, TYR180F, TYR31E, TYR31F, TYR33F, TYR35E, TYR46F, TYR48F, TYR97F, VAL108E, VAL120E, VAL121F, VAL140F, VAL160E, VAL162F, VAL166F, VAL188F, VAL2F, VAL86F
• E-G: ARG98E, ASN63G, ASN97E, ASP26E, ASP56G, ASP93E, GLN1E, GLN58G, GLN62G, GLY59G, GLY60G, LEU61G, PHE100E, PHE55G, PRO57G, SER54G, THR28E
• E-H: ALA3H, ALA48E, ALA99H, ARG50E, ARG96H, ARG98E, ASN108H, ASN97E, ASP102H, ASP26E, ASP30E, ASP93E, GLN1E, GLN4H, GLU100H, GLU2H, GLU92H, GLU95H, HIS107H, ILE93H, LEU45E, LYS5H, LYS67E, LYS70E, LYS7H, PHE1H, PHE29E, PHE32E, PHE65E, PRO112H, PRO51E, PRO91H, SER27E, SER92E, THR103H, THR28E, THR97H, TYR31E, VAL104H, VAL52E
• F-G: ALA50F, ALA65G, ALA94F, ASN26F, ASN28F, ASN29F, ASN63G, ASN70G, ASP56G, ASP93F, GLN58G, GLN62G, GLN69F, GLU54F, GLY49F, GLY51F, GLY56F, GLY59G, GLY60G, GLY92F, GLY96F, HIS69G, ILE64G, LEU37G, LEU61G, LYS40G, LYS55F, LYS68G, MET30F, PHE55G, PRO57G, SER12G, SER47F, SER52F, THR53F, TRP95F, TYR23G, TYR31F, TYR46F, TYR48F, TYR97F, VAL66G, VAL67G, VAL73G
• F-H: ALA11H, ALA6H, ALA8H, ALA94F, ARG96H, ASN25F, ASN26F, ASN28F, ASN29F, ASN9H, ASP93F, GLN4H, GLN69F, GLN90H, GLU92H, GLU98F, GLY92F, GLY96F, HIS27F, ILE93H, LEU94H, LYS10H, LYS5H, LYS7H, PHE37H, PRO91H, THR97H, TRP95F, TYR100F, TYR86H, TYR97F, VAL12H
• G-H: ALA11H, ALA152H, ALA3G, ALA3H, ALA53G, ALA65G, ALA6H, ALA75H, ALA83G, ALA84H, ALA87G, ALA8H, ARG106H, ARG119H, ARG120H, ARG142G, ARG176H, ARG31H, ARG49H, ARG51H, ARG55H, ARG60H, ARG65H, ARG77G, ARG81H, ARG96H, ASN104G, ASN108H, ASN112G, ASN125H, ASN141G, ASN177H, ASN45H, ASN59H, ASN63G, ASN70G, ASN79G, ASN85G, ASN9H, ASP143G, ASP148H, ASP179H, ASP19G, ASP28G, ASP30G, ASP4G, ASP56G, ASP83H, CYS105H, CYS108G, CYS41H, GLN123H, GLN15G, GLN183H, GLN22G, GLN36H, GLN48H, GLN4H, GLN51G, GLN58G, GLN62G, GLU100H, GLU113H, GLU122H, GLU182G, GLU26G, GLU2G, GLU2H, GLU31G, GLU40H, GLU48G, GLU61H, GLU62H, GLU78H, GLU86G, GLY10G, GLY111H, GLY178H, GLY18G, GLY21G, GLY29G, GLY39H, GLY46H, GLY50G, GLY59G, GLY60G, GLY72G, GLY7G, GLY80H, HIS107H, HIS115H, HIS147G, HIS168G, HIS32H, HIS5G, HIS69G, ILE107G, ILE113G, ILE11G, ILE128H, ILE175H, ILE1G, ILE20G, ILE50H, ILE57H, ILE64G, LEU101H, LEU118H, LEU149G, LEU185H, LEU32G, LEU46G, LEU52G, LEU71G, LEU74G, LEU79H, LEU99G, LYS10H, LYS153H, LYS5H, LYS68G, LYS76G, LYS7H, LYS95G, MET38H, MET45G, PHE109G, PHE114G, PHE138G, PHE139G, PHE146G, PHE149H, PHE182H, PHE1H, PHE25G, PHE27G, PHE33G, PHE33H, PHE37H, PHE43H, PHE49G, PHE55G, PHE93G, PRO112H, PRO115G, PRO116G, PRO151H, PRO17G, PRO47G, PRO57G, PRO82G, PRO82H, PRO94G, PRO97G, SER117H, SER129H, SER12G, SER131H, SER145G, SER145H, SER16G, SER54G, SER78G, SER80G, SER96G, THR105G, THR114H, THR116H, THR136G, THR147H, THR181H, THR24G, THR44H, THR47H, THR54H, THR75G, THR77H, THR81G, THR84G, THR8G, THR91G, TRP169G, TRP180H, TRP44G, TRP87H, TYR109H, TYR134G, TYR144G, TYR14G, TYR150H, TYR151G, TYR23G, TYR35H, TYR42H, TYR52H, TYR56H, TYR58H, TYR63H, TYR86H, TYR9G, VAL104H, VAL117G, VAL126H, VAL127H, VAL12H, VAL13G, VAL140G, VAL143H, VAL146H, VAL34H, VAL53H, VAL64H, VAL66G, VAL67G, VAL6G, VAL73G, VAL76H, VAL98G