3PGD

crystal structure of hla-dr1 with clip106-120, canonical peptide orientation

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 206
  • Norm. En. per Res.: -5.1443
• 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	-197.8325	-72.9157	-748.569	-1019.3172	206	27	9	27853	7	63	52
A-C	-51.8856	-3.7653	-158.451	-214.1019	51	6	3	5874	0	4	1
A-D	-22.4979	-27.3803	-38.5969	-88.475	25	4	0	1482	6	15	15
A-E	0.0	-5.6217	-5.2074	-10.8291	13	0	0	401	0	4	6
B-C	-29.1616	16.8056	-186.477	-198.833	58	4	4	6190	0	5	5
B-D	0.0	0.0	-12.3037	-12.3037	13	0	0	744	0	5	7
B-E	0.0	0.0	-0.0066	-0.0066	5	0	0	8	0	2	5
C-D	0.0	0.0	-0.0078	-0.0078	2	0	0	4	0	2	1
C-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1
D-E	-206.2943	-72.3946	-781.031	-1059.7199	206	31	9	28439	6	70	53
D-F	-51.1829	-3.6662	-158.371	-213.2201	51	6	2	5913	0	4	1
E-F	-33.8589	16.8375	-177.428	-194.4495	58	5	4	6060	0	5	5

Interface residues

• A-B: ALA10A, ALA52A, ALA58B, ALA68A, ARG140A, ARG146A, ARG164A, ARG23B, ARG25B, ARG29B, ARG39B, ARG44A, ARG4B, ARG50A, ARG55B, ARG6B, ARG71B, ARG76A, ARG80B, ARG93B, ARG94B, ASN118A, ASN150B, ASN15A, ASN19B, ASN33B, ASN62A, ASN69A, ASN78A, ASN82B, ASN84A, ASN94A, ASP142A, ASP152B, ASP171A, ASP17A, ASP181A, ASP25A, ASP27A, ASP29A, ASP2B, ASP57B, ASP66A, CB7.76636-9.90456, CB9.58932-8.81650, CYS117B, CYS15B, CYS30B, CYS79B, GLN10B, GLN149B, GLN156B, GLN18A, GLN34B, GLN92B, GLN9A, GLU11A, GLU141A, GLU14B, GLU166A, GLU172A, GLU21A, GLU28B, GLU30A, GLU35B, GLU36B, GLU47A, GLU4A, GLU4A5, GLU52B, GLU71A, GLU87B, GLU98A, GLY121B, GLY125B, GLY151B, GLY169A, GLY1B, GLY20A, GLY20B, GLY28A, GLY49A, GLY54B, GLY84B, GLY86B, HIS143A, HIS149A, HIS167A, HIS16B, HIS5A, HIS81B, ILE106A, ILE148B, ILE31A, ILE31B, ILE63A, ILE72A, ILE7A, ILE82A, ILE8A, LEU11B, LEU138A, LEU144A, LEU14A, LEU158B, LEU170A, LEU26B, LEU27B, LEU45A, LEU53B, LEU70A, LEU8B, LEU92A, LYS111A, LYS12B, LYS147A, LYS67A, LYS75A, LYS98B, MET0B, MET23A, MET73A, PHE108A, PHE112A, PHE12A, PHE13B, PHE145A, PHE148A, PHE155B, PHE17B, PHE18B, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE89B, PRO114A, PRO115A, PRO124B, PRO139A, PRO16A, PRO173A, PRO56B, PRO5B, PRO81A, PRO96A, SER104B, SER118B, SER120B, SER126B, SER19A, SER37B, SER53A, SER77A, SER88B, SER95A, THR100B, THR113A, THR135A, THR145B, THR154B, THR157B, THR3B, THR51B, THR74A, THR80A, THR83A, THR90A, THR90B, THR93A, TRP153B, TRP168A, TRP43A, TRP61B, TRP9B, TYR102B, TYR123B, TYR13A, TYR150A, TYR32B, TYR60B, TYR78B, TYR79A, TYR83B, VAL101B, VAL104A, VAL116A, VAL116B, VAL117A, VAL119B, VAL165A, VAL24B, VAL38B, VAL50B, VAL65A, VAL6A, VAL85A, VAL85B, VAL91B, VAL95B, VAL97A, VAL99B
• A-C: ALA110C, ALA117C, ALA52A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ARG108C, ARG76A, ASN62A, ASN69A, ASP66A, GLN116C, GLN57A, GLN9A, GLU11A, GLU55A, GLY58A, ILE31A, ILE63A, ILE72A, ILE7A, LEU113C, LEU114C, LEU118C, LEU60A, LEU70A, LYS106C, LYS67A, LYS75A, MET107C, MET109C, MET115C, MET120C, MET73A, PHE22A, PHE24A, PHE32A, PHE48A, PHE51A, PHE54A, PRO112C, PRO119C, SER53A, THR111C, THR41A, THR74A, TRP43A, VAL34A, VAL65A
• A-D: ALA56A, ARG100D, ARG44A, ARG44D, ARG50A, ARG50D, ASN94D, GLU101A, GLU101D, GLU46A, GLU46D, GLU47A, GLU47D, GLU55A, GLU55D, LEU45A, LEU45D, PHE48A, PHE48D, PHE51A, PHE51D, PHE54A, PRO102D, SER53A, TRP43D
• A-E: ARG50A, ARG93E, ARG94E, ASP152E, GLU47A, GLU96E, GLY121E, PHE122E, PHE51A, THR154E, TRP153E, TYR123E, VAL95E
• B-C: ALA110C, ALA117C, ALA58B, ALA74B, ARG108C, ARG55B, ARG71B, ARG80B, ASN62B, ASN82B, ASP57B, ASP76B, CYS15B, CYS30B, CYS79B, GLN116C, GLN64B, GLN70B, GLU28B, GLU59B, GLU87B, GLY54B, GLY86B, HIS81B, LEU113C, LEU114C, LEU118C, LEU11B, LEU26B, LEU53B, LEU67B, LEU68B, LYS106C, LYS12B, MET107C, MET109C, MET115C, MET120C, PHE13B, PHE40B, PHE89B, PRO112C, PRO119C, PRO56B, SER37B, SER63B, THR111C, THR77B, THR90B, TRP61B, TRP9B, TYR32B, TYR47B, TYR60B, TYR78B, TYR83B, VAL38B, VAL85B
• B-D: ARG50D, ARG93B, ARG94B, ASP152B, GLU47D, GLU96B, GLY121B, PHE51D, PHE89B, THR154B, TRP153B, TYR123B, VAL95B
• B-E: GLU96B, GLU96E, SER88B, SER88E, VAL95E
• C-D: GLU101D, LYS106C
• C-E: LYS106C, LYS98E
• D-E: ALA10D, ALA52D, ALA58E, ALA68D, ARG140D, ARG146D, ARG164D, ARG23E, ARG25E, ARG29E, ARG39E, ARG44D, ARG4E, ARG50D, ARG55E, ARG6E, ARG71E, ARG76D, ARG80E, ARG93E, ARG94E, ASN103D, ASN118D, ASN150E, ASN15D, ASN19E, ASN33E, ASN62D, ASN69D, ASN78D, ASN82E, ASN84D, ASN94D, ASP142D, ASP152E, ASP171D, ASP17D, ASP181D, ASP25D, ASP27D, ASP29D, ASP2E, ASP57E, ASP66D, CYS117E, CYS15E, CYS30E, CYS79E, GLN10E, GLN149E, GLN156E, GLN18D, GLN34E, GLN92E, GLN9D, GLU11D, GLU141D, GLU14E, GLU166D, GLU172D, GLU21D, GLU22E, GLU28E, GLU30D, GLU35E, GLU36E, GLU3D, GLU47D, GLU4D, GLU52E, GLU71D, GLU87E, GLU98D, GLY121E, GLY125E, GLY151E, GLY169D, GLY1E, GLY20D, GLY20E, GLY28D, GLY49D, GLY54E, GLY84E, GLY86E, HIS143D, HIS149D, HIS167D, HIS16E, HIS5D, HIS81E, ILE106D, ILE148E, ILE31D, ILE31E, ILE63D, ILE72D, ILE7D, ILE82D, ILE8D, LEU11E, LEU138D, LEU144D, LEU14D, LEU158E, LEU170D, LEU26E, LEU27E, LEU45D, LEU53E, LEU70D, LEU8E, LEU92D, LYS111D, LYS12E, LYS147D, LYS67D, LYS75D, LYS98E, MET0E, MET23D, MET73D, PHE108D, PHE112D, PHE12D, PHE13E, PHE145D, PHE148D, PHE155E, PHE17E, PHE18E, PHE22D, PHE24D, PHE26D, PHE32D, PHE48D, PHE51D, PHE54D, PHE7E, PHE89E, PRO114D, PRO115D, PRO124E, PRO139D, PRO16D, PRO173D, PRO56E, PRO5E, PRO81D, PRO96D, SER104E, SER118E, SER120E, SER126E, SER19D, SER37E, SER53D, SER77D, SER88E, SER95D, THR100E, THR113D, THR135D, THR145E, THR154E, THR157E, THR3E, THR51E, THR74D, THR80D, THR83D, THR90D, THR90E, THR93D, TRP153E, TRP168D, TRP43D, TRP61E, TRP9E, TYR102E, TYR123E, TYR13D, TYR150D, TYR32E, TYR60E, TYR78E, TYR79D, TYR83E, VAL101E, VAL104D, VAL116D, VAL116E, VAL117D, VAL119E, VAL165D, VAL24E, VAL38E, VAL50E, VAL65D, VAL6D, VAL85D, VAL85E, VAL91E, VAL95E, VAL97D, VAL99E
• D-F: ALA110F, ALA117F, ALA52D, ALA56D, ALA59D, ALA61D, ALA64D, ALA68D, ARG108F, ARG76D, ASN62D, ASN69D, ASP66D, GLN116F, GLN57D, GLN9D, GLU11D, GLU55D, GLY58D, ILE31D, ILE63D, ILE72D, ILE7D, LEU113F, LEU114F, LEU118F, LEU60D, LEU70D, LYS106F, LYS67D, LYS75D, MET107F, MET109F, MET115F, MET120F, MET73D, PHE22D, PHE24D, PHE32D, PHE48D, PHE51D, PHE54D, PRO112F, PRO119F, SER53D, THR111F, THR41D, THR74D, TRP43D, VAL34D, VAL65D
• E-F: ALA110F, ALA117F, ALA58E, ALA74E, ARG108F, ARG55E, ARG71E, ARG80E, ASN62E, ASN82E, ASP57E, ASP76E, CYS15E, CYS30E, CYS79E, GLN116F, GLN64E, GLN70E, GLU28E, GLU59E, GLU87E, GLY54E, GLY86E, HIS81E, LEU113F, LEU114F, LEU118F, LEU11E, LEU26E, LEU53E, LEU67E, LEU68E, LYS106F, LYS12E, MET107F, MET109F, MET115F, MET120F, PHE13E, PHE40E, PHE89E, PRO112F, PRO119F, PRO56E, SER37E, SER63E, THR111F, THR77E, THR90E, TRP61E, TRP9E, TYR32E, TYR47E, TYR60E, TYR78E, TYR83E, VAL38E, VAL85E