1U3H

crystal structure of mouse tcr 172.10 complexed with mhc class ii i-au molecule at 2.4 a

• Total interactions analyzed: 45
• Total true interactions: 22
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 203
  • Norm. En. per Res.: -6.3937
• 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	-8.0691	-12.6404	-198.571	-219.2805	80	12	5	7489	0	8	8
A-C	0.0	0.0	-19.8704	-19.8704	20	1	0	1202	0	1	1
A-D	0.0	6.4594	-43.3363	-36.8769	40	1	2	2341	0	12	10
A-P	-7.9886	0.0	-40.8096	-48.7982	23	2	0	1443	0	2	2
B-C	-15.0574	-22.1425	-73.5111	-110.711	41	12	3	2867	2	8	11
B-D	-7.9524	0.0	-24.5848	-32.5372	16	3	0	798	0	4	3
B-P	0.0	-3.1004	-15.1189	-18.2193	14	0	0	767	0	2	1
B-F	0.0	0.0	-3.5422	-3.5422	14	0	0	273	0	3	2
C-D	-223.1422	-212.3439	-826.003	-1261.4891	204	38	19	29943	18	52	47
C-P	-63.8412	-4.8995	-137.266	-206.0067	51	16	2	5133	0	1	3
C-G	-19.305	-28.8053	-69.6652	-117.7755	42	4	2	3241	3	22	16
D-P	-27.2663	9.5217	-195.005	-212.7496	53	14	2	6138	2	10	7
E-F	-14.5314	-16.6144	-210.758	-241.9038	83	9	4	7661	1	7	9
E-G	0.0	0.0	-23.4486	-23.4486	20	0	0	1257	0	1	1
E-H	0.0	2.7109	-47.5794	-44.8685	40	0	2	2453	0	12	10
E-I	-7.6358	0.0	-46.6174	-54.2532	24	7	0	1662	0	2	2
F-G	0.0	-10.2688	-68.4691	-78.7379	44	10	2	2706	2	8	11
F-H	-2.9694	0.0	-21.6499	-24.6193	16	2	0	718	0	4	3
F-I	0.0	-5.0028	-18.6742	-23.677	17	0	0	908	0	2	1
G-H	-249.2397	-214.9057	-833.785	-1297.9305	203	43	19	30298	16	51	48
G-I	-54.6953	-1.2448	-138.059	-193.9991	48	7	2	4959	0	1	3
H-I	-36.1246	10.2731	-179.702	-205.5535	56	12	2	5902	2	10	7

Interface residues

• A-B: ALA44A, ALA91A, ALA92A, ALA93B, ALA97B, ALA98A, ARG105A, ARG113B, ARG44B, ARG9B, ASN31B, ASP30A, ASP38B, ASP59B, ASP96B, CYS92B, GLN104A, GLN106B, GLN2A, GLN36A, GLN37A, GLN37B, GLN5A, GLN6B, GLU105B, GLU41A, GLU56B, GLY100B, GLY101A, GLY107A, GLY109A, GLY109B, GLY111B, GLY40A, GLY40B, GLY42A, GLY42B, GLY58B, GLY95B, GLY98B, GLY99B, HIS41B, ILE60B, LEU43B, LEU45A, LEU45B, LEU46A, LEU50A, LYS111A, LYS57B, PHE106A, PHE108B, PHE32A, PHE38A, PHE89A, PHE91B, PRO110B, PRO33A, PRO39A, PRO43A, PRO61B, SER100A, SER48A, SER93A, SER94B, THR102A, THR108A, THR39B, THR87A, TYR103A, TYR104B, TYR107B, TYR31A, TYR33B, TYR35A, TYR35B, TYR48B, TYR50B, VAL4B, VAL89B
• A-C: ALA98A, ARG105A, ASN62C, ASN99A, ASP55C, GLN57C, GLN61C, GLY101A, GLY58C, GLY59C, LEU60C, PHE24C, PHE54C, PRO56C, SER100A, SER53C, THR102A, TYR103A, TYR22C, TYR9C
• A-D: ALA28A, ALA73D, ALA98A, ARG70D, ARG72D, ARG80D, ASN26A, ASN82D, ASN99A, ASP30A, ASP76D, CYS79D, GLN104A, GLU69D, GLU74D, GLU84D, GLY101A, ILE49A, LEU45A, LEU50A, LEU68D, LEU75D, LYS56A, LYS68A, PHE29A, PHE32A, PRO33A, SER100A, SER27A, SER48A, SER51A, SER53A, THR71D, THR77D, THR85D, TYR31A, TYR67D, TYR81D, VAL52A, VAL78D
• A-P: ALA1P, ALA28A, ALA98A, ARG-2P, ARG105A, ARG5P, ASN26A, ASN99A, ASP30A, GLN2A, GLN3P, GLU25A, GLY-1P, GLY0P, GLY101A, LEU50A, PHE29A, SER-3P, SER100A, SER27A, SER2P, THR102A, TYR4P
• B-C: ALA52B, ALA64C, ALA97B, ASN28B, ASN30B, ASN31B, ASN62C, ASN69C, ASP55C, ASP96B, GLN57C, GLN61C, GLN72B, GLU56B, GLY100B, GLY51B, GLY53B, GLY58B, GLY58C, GLY59C, GLY66C, GLY95B, GLY98B, GLY99B, HIS68C, ILE63C, LEU60C, LYS39C, LYS57B, LYS67C, PRO56C, SER49B, SER54B, THR55B, THR65C, TYR104B, TYR33B, TYR47B, TYR48B, TYR50B, VAL72C
• B-D: ALA97B, ARG70D, ASP96B, GLN106B, GLN64D, GLU105B, GLY100B, GLY98B, GLY99B, HIS29B, THR71D, TYR104B, TYR107B, TYR47D, TYR60D, TYR67D
• B-P: ALA97B, ARG5P, ASN28B, ASN30B, ASP96B, GLN3P, GLN8P, GLY100B, GLY98B, GLY99B, PRO6P, SER7P, TYR104B, TYR4P
• B-F: ALA52F, ARG69F, ASN74F, GLU17B, GLU80B, GLY16B, GLY53F, LYS18B, PRO70F, SER68F, SER71F, SER81B, THR15B, VAL14B
• C-D: ALA125D, ALA3C, ALA49C, ALA49D, ALA58D, ALA82C, ALA86C, ARG141C, ARG149D, ARG23D, ARG25D, ARG29D, ARG34D, ARG39D, ARG52C, ARG55D, ARG5D, ARG76C, ARG80D, ARG92D, ARG93D, ASN103C, ASN111C, ASN140C, ASN150D, ASN19D, ASN33D, ASN62C, ASN69C, ASN78C, ASN82D, ASN84C, ASN98D, ASP121D, ASP142C, ASP152D, ASP18C, ASP27C, ASP29C, ASP2D, ASP41D, ASP43D, ASP4C, ASP57D, CYS117D, CYS15D, CYS79D, GLN101C, GLN10D, GLN12D, GLN14C, GLN156D, GLN21C, GLN50C, GLU181C, GLU25C, GLU2C, GLU30C, GLU35D, GLU36D, GLU47C, GLU4D, GLU52D, GLU74D, GLU84D, GLU85C, GLU86D, GLU95D, GLY151D, GLY169C, GLY17C, GLY1D, GLY20C, GLY20D, GLY28C, GLY54D, GLY66C, GLY71C, GLY7C, GLY9C, HIS146C, HIS5C, HIS68C, HIS6D, ILE101D, ILE106C, ILE10C, ILE112C, ILE148D, ILE19C, ILE1C, ILE24D, ILE31D, ILE63C, LEU148C, LEU158D, LEU31C, LEU38D, LEU45C, LEU51C, LEU53D, LEU70C, LEU73C, LEU91D, LEU94D, LEU98C, LYS147C, LYS67C, LYS75C, LYS94C, MET44C, PHE108C, PHE113C, PHE11D, PHE122D, PHE138C, PHE145C, PHE14D, PHE155D, PHE17D, PHE24C, PHE26C, PHE32C, PHE48C, PHE54C, PHE7D, PHE92C, PRO114C, PRO115C, PRO124D, PRO13D, PRO16C, PRO46C, PRO56D, PRO81C, PRO88D, PRO93C, PRO96C, SER102D, SER104D, SER118D, SER136C, SER144C, SER149C, SER15C, SER3D, SER53C, SER77C, SER79C, SER8C, SER90D, SER95C, THR104C, THR120D, THR135C, THR154D, THR18D, THR21D, THR23C, THR51D, THR65C, THR74C, THR80C, THR83C, THR85D, THR89D, THR90C, TRP153D, TRP168C, TRP43C, TYR123D, TYR133C, TYR13C, TYR143C, TYR150C, TYR16D, TYR22C, TYR26D, TYR30D, TYR32D, TYR37D, TYR60D, TYR61D, TYR67D, TYR81D, TYR83D, TYR9C, VAL100D, VAL116C, VAL116D, VAL119D, VAL11C, VAL12C, VAL139C, VAL27D, VAL50D, VAL6C, VAL72C, VAL78D, VAL87D, VAL8D, VAL97C, VAL99D, VAL9D
• C-P: ALA1P, ALA49C, ALA64C, ARG-2P, ARG52C, ARG5P, ARG76C, ASN62C, ASN69C, ASP55C, GLN3P, GLN50C, GLN57C, GLN61C, GLN8P, GLY-1P, GLY0P, GLY58C, GLY59C, GLY66C, GLY7C, GLY9C, HIS68C, ILE10C, ILE63C, LEU31C, LEU51C, LEU70C, LEU73C, LYS67C, LYS75C, PHE24C, PHE32C, PHE48C, PHE54C, PRO6P, SER-3P, SER2P, SER53C, SER7P, SER8C, THR23C, THR65C, TRP43C, TYR13C, TYR22C, TYR4P, TYR9C, VAL11C, VAL12C, VAL72C
• C-G: ALA129C, ARG123C, ARG123G, ASN118C, ASN124G, ASP130C, ASP157G, ASP158G, ASP159G, ASP162G, GLU166C, GLU166G, GLU179G, GLU181G, GLY131C, HIS177G, ILE117C, ILE119C, ILE160G, LEU122C, LEU122G, LEU175G, LYS126C, LYS126G, LYS164C, LYS164G, LYS176G, LYS38C, PRO173C, PRO173G, PRO180G, SER125C, SER125G, SER127C, SER127G, THR120C, TRP121C, TYR161G, VAL128C, VAL132C, VAL165C, VAL174G
• D-P: ALA1P, ALA73D, ARG-2P, ARG29D, ARG5P, ARG70D, ARG72D, ASN82D, ASP57D, CYS15D, CYS79D, GLN10D, GLN12D, GLN3P, GLN64D, GLN8P, GLU69D, GLU74D, GLU84D, GLY-1P, GLY0P, ILE31D, LEU38D, LEU68D, LEU75D, PHE11D, PHE14D, PHE40D, PRO13D, PRO56D, PRO6P, PRO88D, SER-3P, SER2P, SER7P, THR28D, THR71D, THR77D, THR85D, TYR26D, TYR30D, TYR32D, TYR37D, TYR47D, TYR4P, TYR60D, TYR61D, TYR67D, TYR81D, TYR83D, VAL27D, VAL78D, VAL9D
• E-F: ALA44E, ALA91E, ALA92E, ALA93F, ALA97F, ALA98E, ARG105E, ARG113F, ARG44F, ARG9F, ASN31F, ASN99E, ASP30E, ASP38F, ASP59F, ASP96F, CYS90E, CYS92F, GLN104E, GLN106F, GLN2E, GLN36E, GLN37E, GLN37F, GLN5E, GLN6F, GLU105F, GLU41E, GLU56F, GLY100F, GLY101E, GLY107E, GLY109E, GLY109F, GLY111F, GLY40E, GLY40F, GLY42E, GLY42F, GLY58F, GLY95F, GLY98F, GLY99F, HIS41F, ILE46F, ILE60F, LEU43F, LEU45E, LEU45F, LEU46E, LEU50E, LYS111E, LYS57F, PHE106E, PHE108F, PHE32E, PHE38E, PHE89E, PHE91F, PRO110F, PRO33E, PRO39E, PRO43E, PRO61F, SER100E, SER48E, SER93E, SER94F, THR102E, THR108E, THR112F, THR39F, THR87E, TYR103E, TYR104F, TYR107F, TYR31E, TYR33F, TYR35E, TYR35F, TYR48F, TYR50F, VAL89F
• E-G: ALA98E, ARG105E, ASN62G, ASN99E, ASP55G, GLN57G, GLN61G, GLY101E, GLY58G, GLY59G, LEU60G, PHE24G, PHE54G, PRO56G, SER100E, SER53G, THR102E, TYR103E, TYR22G, TYR9G
• E-H: ALA28E, ALA73H, ALA98E, ARG70H, ARG72H, ARG80H, ASN26E, ASN82H, ASN99E, ASP30E, ASP76H, CYS79H, GLN104E, GLU69H, GLU74H, GLU84H, ILE49E, LEU45E, LEU50E, LEU68H, LEU75H, LYS56E, LYS68E, PHE29E, PHE32E, PRO33E, SER100E, SER27E, SER48E, SER51E, SER53E, SER93E, THR71H, THR77H, THR85H, TYR31E, TYR67H, TYR81H, VAL52E, VAL78H
• E-I: ALA1I, ALA28E, ALA98E, ARG-2I, ARG5I, ASN26E, ASN99E, ASP30E, GLN2E, GLN3I, GLU25E, GLY-1I, GLY0I, GLY101E, LEU50E, LYS71E, PHE29E, SER-3I, SER100E, SER27E, SER2I, THR102E, TYR24E, TYR4I
• F-G: ALA52F, ALA64G, ALA97F, ARG69F, ASN28F, ASN30F, ASN31F, ASN62G, ASN69G, ASP18G, ASP55G, ASP96F, GLN57G, GLN61G, GLN72F, GLU56F, GLY100F, GLY51F, GLY53F, GLY58F, GLY58G, GLY59G, GLY66G, GLY95F, GLY98F, GLY99F, HIS29F, HIS68G, ILE63G, LEU60G, LYS39G, LYS57F, LYS67G, PRO56G, SER49F, SER54F, THR55F, THR65G, TYR104F, TYR13G, TYR33F, TYR48F, TYR50F, VAL72G
• F-H: ALA97F, ARG70H, ASN30F, ASP96F, GLN64H, GLU105F, GLY100F, GLY98F, GLY99F, HIS29F, THR71H, TYR104F, TYR107F, TYR47H, TYR60H, TYR67H
• F-I: ALA97F, ARG5I, ASN28F, ASN30F, ASN31F, ASP96F, GLN3I, GLN8I, GLY100F, GLY95F, GLY98F, GLY99F, HIS29F, PRO6I, SER7I, TYR104F, TYR4I
• G-H: ALA125H, ALA3G, ALA49G, ALA49H, ALA58H, ALA82G, ALA86G, ARG105H, ARG141G, ARG149H, ARG23H, ARG25H, ARG29H, ARG34H, ARG39H, ARG52G, ARG55H, ARG5H, ARG76G, ARG80H, ARG92H, ARG93H, ASN103G, ASN111G, ASN140G, ASN150H, ASN19H, ASN33H, ASN62G, ASN69G, ASN78G, ASN82H, ASN84G, ASN98H, ASP121H, ASP142G, ASP152H, ASP18G, ASP27G, ASP29G, ASP2H, ASP41H, ASP43H, ASP4G, ASP57H, CYS117H, CYS15H, CYS79H, GLN101G, GLN10H, GLN12H, GLN14G, GLN156H, GLN21G, GLN50G, GLU181G, GLU25G, GLU2G, GLU30G, GLU35H, GLU36H, GLU47G, GLU4H, GLU52H, GLU74H, GLU84H, GLU85G, GLU86H, GLU95H, GLY151H, GLY17G, GLY1H, GLY20G, GLY20H, GLY28G, GLY54H, GLY66G, GLY71G, GLY7G, GLY9G, HIS146G, HIS5G, HIS68G, HIS6H, ILE101H, ILE106G, ILE10G, ILE112G, ILE148H, ILE19G, ILE1G, ILE24H, ILE31H, ILE63G, LEU103H, LEU148G, LEU158H, LEU31G, LEU38H, LEU45G, LEU51G, LEU53H, LEU70G, LEU73G, LEU91H, LEU94H, LEU98G, LYS147G, LYS67G, LYS75G, LYS94G, MET44G, PHE108G, PHE113G, PHE11H, PHE122H, PHE138G, PHE145G, PHE14H, PHE155H, PHE17H, PHE24G, PHE26G, PHE32G, PHE48G, PHE54G, PHE7H, PHE92G, PRO114G, PRO115G, PRO124H, PRO13H, PRO16G, PRO46G, PRO56H, PRO81G, PRO88H, PRO93G, PRO96G, SER102H, SER104H, SER118H, SER136G, SER144G, SER15G, SER3H, SER53G, SER77G, SER79G, SER8G, SER90H, SER95G, THR104G, THR120H, THR135G, THR154H, THR18H, THR23G, THR51H, THR65G, THR74G, THR80G, THR83G, THR85H, THR89H, THR90G, TRP153H, TRP168G, TRP43G, TYR123H, TYR133G, TYR13G, TYR143G, TYR150G, TYR16H, TYR22G, TYR26H, TYR30H, TYR32H, TYR37H, TYR60H, TYR61H, TYR67H, TYR81H, TYR83H, TYR9G, VAL100H, VAL116G, VAL116H, VAL119H, VAL11G, VAL12G, VAL139G, VAL27H, VAL50H, VAL6G, VAL72G, VAL78H, VAL87H, VAL8H, VAL97G, VAL99H, VAL9H
• G-I: ALA1I, ALA64G, ARG-2I, ARG52G, ARG5I, ARG76G, ASN62G, ASN69G, ASP55G, GLN3I, GLN50G, GLN61G, GLN8I, GLY-1I, GLY0I, GLY58G, GLY59G, GLY66G, GLY7G, GLY9G, HIS68G, ILE10G, ILE63G, LEU51G, LEU70G, LEU73G, LYS67G, LYS75G, PHE24G, PHE32G, PHE48G, PHE54G, PRO6I, SER-3I, SER2I, SER53G, SER7I, SER8G, THR23G, THR65G, TRP43G, TYR13G, TYR22G, TYR4I, TYR9G, VAL11G, VAL12G, VAL72G
• H-I: ALA1I, ALA73H, ARG-2I, ARG29H, ARG5I, ARG70H, ARG72H, ASN82H, ASP57H, CYS15H, CYS79H, GLN10H, GLN12H, GLN3I, GLN64H, GLN8I, GLU69H, GLU74H, GLU84H, GLU86H, GLY-1I, GLY0I, ILE31H, LEU38H, LEU68H, LEU75H, PHE11H, PHE14H, PHE40H, PRO13H, PRO56H, PRO6I, PRO88H, SER-3I, SER2I, SER7I, THR28H, THR71H, THR77H, THR85H, THR89H, TYR26H, TYR30H, TYR32H, TYR37H, TYR47H, TYR4I, TYR60H, TYR61H, TYR67H, TYR81H, TYR83H, VAL27H, VAL78H, VAL8H, VAL9H