3BYT

a complex between a variant of staphylococcal enterotoxin c3 and the variable domain of the murine t cell receptor beta chain 8.2

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 73
  • Norm. En. per Res.: -2.4945
• 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-B	-36.1255	0.7103	-146.68	-182.0952	73	7	2	5501	0	14	17
A-C	-3.661	0.0	-35.0053	-38.6663	26	7	0	1727	0	0	0
A-D	0.0	0.0	-16.0243	-16.0243	12	0	0	555	0	1	1
A-E	0.0	0.0	-0.1537	-0.1537	11	0	0	64	0	0	0
A-G	-37.4513	6.1293	-85.7547	-117.0767	56	4	1	3405	0	11	13
B-C	0.0	0.0	1.4749	1.4749	12	5	0	363	0	0	0
B-E	0.0	0.0	-3.5955	-3.5955	11	0	0	183	0	0	0
B-F	0.0	-4.4025	-61.588	-65.9905	53	1	3	3447	0	16	24
C-D	-27.2187	-2.3705	-120.002	-149.5913	69	8	2	4913	0	13	15
C-E	-33.4556	15.1895	-97.7553	-116.0215	53	3	2	3879	0	9	11
C-G	0.0	0.0	-0.4348	-0.4348	12	0	0	71	0	0	0
D-G	0.0	0.0	-4.2089	-4.2089	8	0	0	182	0	0	0
D-H	0.0	-0.1051	-58.8378	-58.9429	53	2	2	3485	0	13	23
E-F	-16.025	1.0636	-123.015	-137.9764	68	5	2	5017	0	13	15
E-G	-18.2509	0.0	-15.1089	-33.3598	21	13	3	944	0	0	0
G-H	-18.1577	2.1899	-127.914	-143.8818	68	3	2	5209	0	10	15

Interface residues

• A-B: ALA52A, ALA66A, ARG68A, ASN175B, ASN23B, ASN27A, ASN28A, ASN30A, ASN31A, ASN60B, ASN88B, ASN92B, ASP204B, ASP55B, ASP62A, CYS93B, GLN208B, GLN71A, GLN73A, GLU173B, GLU56A, GLU72A, GLU79A, GLY105B, GLY19B, GLY22B, GLY51A, GLY53A, GLY58A, GLY63A, HIS104B, HIS29A, HIS31B, HIS47A, ILE46A, ILE77A, LEU27B, LEU58B, LEU76A, LYS106B, LYS205B, LYS25B, LYS57A, LYS59B, LYS65A, MET21B, MET24B, PHE174B, PHE17B, PHE206B, PHE74A, PRO61A, PRO69A, SER176B, SER49A, SER54A, SER67A, SER70A, THR102B, THR107B, THR18B, THR20B, THR26A, THR55A, TRP103B, TYR26B, TYR48A, TYR50A, TYR61B, TYR64A, TYR89B, TYR90B, VAL91B
• A-C: ALA2A, ALA2C, ALA3A, ALA3C, ASN27A, ASN27C, ASN28A, ASN28C, GLN25A, GLN25C, GLN71A, GLN72C, GLU72A, GLU73C, GLY95A, HIS29A, HIS29C, SER93A, THR26A, THR26C, THR98A, THR99C, TYR100A, TYR101C, VAL4A, VAL4C
• A-D: ALA103A, ALA2A, ARG9A, GLY102A, GLY104A, HIS104D, PHE101A, PHE90A, SER101D, THR102D, TRP103D, VAL4A
• A-E: ASN27E, GLY95A, GLY96A, GLY97A, HIS29A, HIS29E, THR26E, THR98A, THR99E, TYR100A, TYR101E
• A-G: ALA103A, ALA110G, ALA3A, ALA3G, ALA92A, ALA93G, ARG44A, ARG44G, ASP38A, ASP38G, ASP59A, ASP59G, CYS92G, GLN37A, GLN37G, GLY102A, GLY109G, GLY40A, GLY40G, GLY42A, GLY42G, GLY58A, GLY58G, GLY95A, GLY95G, GLY96A, GLY96G, GLY97A, GLY97G, GLY98G, HIS29A, HIS41A, HIS41G, ILE60A, ILE60G, LEU100G, LEU43A, LEU43G, LEU45A, LEU45G, LEU99A, PHE101A, PHE108G, PHE91G, SER93A, SER94G, THR39A, THR39G, THR98A, THR99G, TYR100A, TYR101G, TYR35A, TYR35G, VAL4A, VAL4G
• B-C: ALA110C, ALA2C, ALA3C, ARG9C, GLN6C, GLY109C, GLY111C, HIS104B, PHE108C, THR102B, THR5C, TRP103B
• B-E: ASN30E, ASN31E, GLY96E, GLY97E, GLY98E, HIS104B, SER96B, THR102B, THR99E, TRP103B, TYR50E
• B-F: ALA46B, ALA46F, ASN216B, ASN70B, ASN70F, ASN92B, ASN92F, ASP207B, ASP42F, ASP48B, ASP72B, ASP99F, CYS93F, GLU67B, GLU67F, GLU71B, GLU71F, HIS47B, HIS47F, LEU45B, LEU45F, LEU68B, LEU69B, LEU69F, LYS106F, LYS205B, LYS210B, LYS210F, LYS43F, LYS65B, LYS65F, LYS98F, MET213B, MET213F, PHE44B, PHE44F, PHE95B, PHE95F, SER209B, SER209F, SER96B, SER96F, SER97F, THR102F, TRP103F, TYR110B, TYR110F, TYR211B, TYR89B, TYR89F, TYR94B, TYR94F, VAL91F
• C-D: ALA52C, ALA67C, ARG69C, ASN175D, ASN23D, ASN28C, ASN30C, ASN31C, ASN60D, ASN88D, ASN92D, ASP204D, ASP55D, ASP62C, CYS93D, GLN208D, GLN72C, GLN74C, GLU173D, GLU56C, GLU73C, GLU80C, GLY105D, GLY19D, GLY203D, GLY22D, GLY51C, GLY53C, GLY58C, GLY63C, HIS31D, HIS47C, ILE46C, ILE78C, LEU27D, LEU58D, LEU77C, LYS106D, LYS205D, LYS25D, LYS57C, LYS59D, LYS66C, MET21D, MET24D, PHE174D, PHE17D, PHE206D, PHE75C, PRO61C, PRO70C, SER176D, SER49C, SER54C, SER68C, SER71C, THR107D, THR18D, THR20D, THR55C, TRP103D, TYR26D, TYR48C, TYR50C, TYR61D, TYR65C, TYR89D, TYR90D, VAL91D
• C-E: ALA110C, ALA110E, ALA2E, ALA3C, ALA3E, ALA93C, ALA93E, ARG44C, ARG44E, ASN27E, ASP38C, ASP38E, ASP59C, ASP59E, GLN37C, GLN37E, GLY109C, GLY109E, GLY40C, GLY40E, GLY42C, GLY42E, GLY96C, GLY97C, GLY97E, GLY98C, GLY98E, HIS29C, HIS29E, HIS41C, HIS41E, ILE60C, ILE60E, LEU100C, LEU100E, LEU43C, LEU43E, LEU45C, LEU45E, PHE108C, PHE108E, SER94C, SER94E, THR39C, THR39E, THR99C, THR99E, TYR101C, TYR101E, TYR35C, TYR35E, VAL4C, VAL4E
• C-G: ASN27C, ASN27G, GLY96C, GLY97C, GLY98C, HIS29C, HIS29G, THR26G, THR99C, THR99G, TYR101C, TYR101G
• D-G: ASN30G, GLY96G, GLY97G, GLY98G, SER96D, THR102D, THR99G, TRP103D
• D-H: ALA46D, ALA46H, ASN216D, ASN216H, ASN70D, ASN70H, ASN92D, ASN92H, ASP207D, ASP42H, ASP48D, ASP48H, ASP72D, CYS108H, CYS93H, GLU67D, GLU67H, GLU71D, GLU71H, HIS47D, HIS47H, ILE50H, LEU45D, LEU45H, LEU68D, LEU69D, LEU69H, LEU73D, LYS106H, LYS210D, LYS210H, LYS43H, LYS65D, LYS65H, LYS75D, MET213D, MET213H, PHE44D, PHE44H, PHE95D, PHE95H, SER209D, SER209H, SER96D, SER96H, SER97H, TYR110D, TYR110H, TYR89D, TYR89H, TYR94D, TYR94H, VAL91H
• E-F: ALA52E, ALA67E, ARG69E, ASN175F, ASN23F, ASN28E, ASN30E, ASN60F, ASN88F, ASN92F, ASP204F, ASP55F, ASP62E, CYS93F, GLN208F, GLN72E, GLN74E, GLU173F, GLU56E, GLU73E, GLU80E, GLY105F, GLY19F, GLY22F, GLY51E, GLY53E, GLY63E, HIS104F, HIS29E, HIS31F, HIS47E, ILE46E, ILE78E, LEU27F, LEU58F, LEU77E, LYS205F, LYS25F, LYS57E, LYS59F, LYS66E, MET21F, MET24F, PHE174F, PHE17F, PHE206F, PHE75E, PRO61E, PRO70E, SER176F, SER49E, SER54E, SER68E, SER71E, THR107F, THR18F, THR20F, THR55E, TRP103F, TYR26F, TYR48E, TYR50E, TYR61F, TYR65E, TYR89F, TYR90F, TYR94F, VAL91F
• E-G: ALA110E, ALA110G, ALA2E, ALA2G, ALA3E, ALA3G, ASN27E, ASN27G, ASN28E, GLN24E, GLN24G, GLN25E, GLN25G, THR26E, THR26G, THR5E, THR5G, TYR101E, TYR101G, VAL4E, VAL4G
• G-H: ALA52G, ALA67G, ARG69G, ASN175H, ASN23H, ASN28G, ASN30G, ASN60H, ASN88H, ASN92H, ASP204H, ASP55H, ASP62G, CYS93H, GLN208H, GLN72G, GLN74G, GLU173H, GLU56G, GLU73G, GLU80G, GLY105H, GLY19H, GLY22H, GLY51G, GLY53G, GLY58G, GLY63G, HIS31H, HIS47G, ILE46G, ILE78G, LEU27H, LEU58H, LEU77G, LYS106H, LYS205H, LYS25H, LYS57G, LYS59H, LYS66G, MET21H, MET24H, PHE174H, PHE17H, PHE206H, PHE75G, PRO61G, PRO70G, SER176H, SER49G, SER54G, SER68G, SER71G, SER76G, THR107H, THR18H, THR20H, THR55G, TYR26H, TYR48G, TYR50G, TYR61H, TYR65G, TYR89H, TYR90H, TYR94H, VAL91H