3PGC

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

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 196
  • Norm. En. per Res.: -5.2463
• 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	-201.4807	-87.0811	-739.704	-1028.2658	196	28	10	27453	11	60	55
A-C	-48.1618	2.8346	-167.529	-212.8562	54	6	5	6225	0	5	5
A-D	0.0	2.4653	0.0	2.4653	2	0	0	0	0	4	5
A-E	0.0	0.0	-0.4285	-0.4285	7	0	0	73	0	8	6
B-C	-24.3968	-2.5386	-167.581	-194.5163	59	5	3	5961	0	6	2
B-D	0.0	0.0	-0.27	-0.27	7	0	0	62	0	9	7
B-E	-43.9132	-20.4333	-100.172	-164.5185	82	11	3	4782	0	30	35
D-E	-168.6432	-84.357	-719.831	-972.8312	197	36	10	27480	11	63	54
D-F	-61.1585	-3.6645	-176.229	-241.0519	54	7	6	6367	0	5	4
E-F	-25.8839	-3.2837	-177.171	-206.3386	58	11	3	6119	0	5	2

Interface residues

• A-B: ALA10A, ALA52A, ALA58B, ALA68A, ARG140A, ARG146A, ARG23B, ARG25B, ARG29B, ARG39B, ARG44A, ARG4B, ARG50A, ARG55B, ARG6B, ARG71B, ARG76A, ARG80B, ARG93B, ARG94B, ASN103A, ASN150B, ASN15A, ASN19B, ASN33B, ASN62A, ASN69A, ASN78A, ASN82B, ASN84A, ASN94A, ASP142A, ASP152B, ASP17A, ASP25A, ASP27A, ASP29A, ASP2B, ASP57B, ASP66A, CB6.93440-41.90186, CB9.37830-16.47498, CYS117B, CYS15B, CYS30B, CYS79B, GLN10B, GLN149B, GLN156B, GLN18A, GLN34B, GLN92B, GLN9A, GLU11A, GLU141A, GLU14B, GLU166A, GLU21A, GLU28B, GLU30A, GLU35B, GLU36B, GLU47A, GLU4A, GLU4A5, GLU52B, GLU71A, GLU87B, GLU98A, GLY121B, GLY125B, GLY151B, GLY1B, GLY20A, GLY20B, GLY28A, GLY49A, GLY54B, GLY84B, GLY86B, HIS143A, HIS149A, HIS16B, HIS5A, HIS81B, ILE106A, ILE148B, ILE31A, ILE31B, ILE63A, ILE72A, ILE7A, ILE82A, ILE8A, LEU11B, LEU138A, LEU144A, LEU14A, LEU158B, LEU26B, LEU27B, LEU45A, LEU53B, LEU70A, LEU8B, LEU92A, LYS111A, LYS12B, LYS147A, LYS67A, LYS75A, LYS98B, MET23A, MET73A, PHE108A, PHE112A, PHE122B, PHE12A, PHE137A, PHE13B, PHE145A, PHE148A, PHE155B, PHE17B, PHE18B, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE89B, PRO114A, PRO115A, PRO124B, PRO139A, PRO16A, PRO56B, PRO5B, PRO81A, PRO96A, SER118B, SER120B, SER19A, SER37B, SER53A, SER77A, SER88B, SER95A, THR100B, THR113A, THR135A, THR145B, THR154B, THR157B, THR21B, 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, VAL119B, VAL24B, VAL38B, VAL50B, VAL65A, VAL6A, VAL85A, VAL85B, VAL91B, VAL95B, VAL97A, VAL99B
• A-C: ALA110C, ALA117C, ALA52A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ARG108C, ARG50A, ARG76A, ASN62A, ASN69A, ASP25A, ASP66A, GLN116C, GLN57A, GLN9A, GLU11A, GLU47A, GLU55A, GLY49A, GLY58A, ILE31A, ILE63A, ILE72A, ILE7A, LEU113C, LEU114C, LEU118C, LEU60A, LEU70A, LYS106C, LYS67A, MET107C, MET109C, MET115C, MET120C, MET73A, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PRO112C, PRO119C, SER53A, THR111C, THR41A, TRP43A, VAL34A, VAL65A
• A-D: CB8.886449.86131, GLU4A5
• A-E: ALA49E, ARG39E, ARG55E, GLU88A, LYS111A, THR51E, VAL50E
• B-C: ALA110C, ALA117C, ALA58B, ALA74B, ARG108C, ARG71B, ARG80B, ASN62B, ASN82B, ASP57B, ASP66B, ASP76B, CYS15B, CYS30B, CYS79B, GLN116C, GLN64B, GLN70B, GLU28B, GLU59B, GLU69B, GLU87B, GLY54B, GLY84B, GLY86B, HIS81B, LEU113C, LEU114C, LEU118C, LEU11B, LEU26B, LEU53B, LEU67B, LEU68B, LYS106C, MET107C, MET109C, MET115C, MET120C, PHE13B, PHE40B, PHE89B, PRO112C, PRO56B, SER37B, SER63B, SER88B, THR111C, THR77B, THR90B, TRP61B, TRP9B, TYR32B, TYR47B, TYR60B, TYR78B, TYR83B, VAL38B, VAL85B
• B-D: ALA49B, ARG39B, ARG55B, GLU88D, LYS111D, THR51B, VAL50B
• B-E: ALA140B, ALA140E, ALA73B, ALA73E, ARG23B, ARG23E, ARG48B, ARG48E, ARG72B, ARG72E, ARG80B, ARG80E, ASN62B, ASN62E, ASP41B, ASP41E, ASP43B, ASP43E, ASP76B, ASP76E, GLN70B, GLN70E, GLU128B, GLU128E, GLU162B, GLU162E, GLU22B, GLU46B, GLU46E, GLU69B, GLU69E, GLY141B, GLY141E, GLY146B, GLY146E, GLY45B, GLY45E, ILE127B, ILE127E, LEU114B, LEU114E, LEU147B, LEU147E, LEU158B, LEU158E, LEU161B, LEU161E, LEU68B, LEU68E, LYS139B, LYS139E, LYS65B, LYS65E, MET160B, MET160E, PHE40B, PHE40E, SER126B, SER126E, SER144B, SER144E, SER42B, SER42E, THR145B, THR145E, THR157B, THR157E, TYR47B, TYR47E, VAL129B, VAL129E, VAL142B, VAL142E, VAL143B, VAL143E, VAL159B, VAL159E, VAL24B, VAL44B, VAL44E, VAL75B, VAL75E
• D-E: ALA10D, ALA52D, ALA58E, ALA64D, ALA68D, ARG140D, ARG146D, ARG23E, ARG25E, ARG29E, ARG39E, ARG44D, ARG4E, ARG50D, ARG55E, ARG6E, ARG71E, ARG76D, ARG80E, ARG93E, ARG94E, ASN103D, ASN150E, ASN15D, ASN19E, ASN33E, ASN62D, ASN69D, ASN78D, ASN82E, ASN84D, ASN94D, ASP142D, ASP152E, ASP17D, ASP181D, ASP25D, ASP27D, ASP29D, ASP2E, ASP57E, ASP66D, CYS117E, CYS15E, CYS30E, CYS79E, GLN10E, GLN149E, GLN156E, GLN18D, GLN34E, GLN92E, GLN9D, GLU101D, GLU11D, GLU141D, GLU14E, GLU21D, GLU28E, GLU30D, GLU35E, GLU36E, GLU46D, GLU47D, GLU4D, GLU52E, GLU71D, GLU87E, GLU98D, GLY121E, GLY125E, GLY151E, 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, LEU26E, LEU27E, LEU45D, LEU53E, LEU70D, LEU8E, LEU92D, LYS111D, LYS12E, LYS147D, LYS67D, LYS75D, LYS98E, MET23D, MET73D, PHE108D, PHE112D, PHE12D, PHE137D, PHE13E, PHE145D, PHE148D, PHE155E, PHE17E, PHE18E, PHE22D, PHE24D, PHE26D, PHE32D, PHE48D, PHE51D, PHE54D, PHE7E, PHE89E, PRO114D, PRO115D, PRO124E, PRO139D, PRO16D, PRO56E, PRO5E, PRO81D, PRO96D, SER104E, SER118E, SER120E, SER133D, SER19D, SER37E, SER53D, SER77D, SER88E, SER95D, THR100E, THR113D, THR135D, THR145E, THR154E, THR157E, THR21E, 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, VAL119E, VAL24E, VAL38E, VAL50E, VAL65D, VAL6D, VAL85D, VAL85E, VAL91E, VAL95E, VAL97D, VAL99E
• D-F: ALA110F, ALA117F, ALA52D, ALA56D, ALA59D, ALA61D, ALA64D, ALA68D, ARG108F, ARG50D, ARG76D, ASN62D, ASN69D, ASP25D, ASP66D, GLN116F, GLN57D, GLN9D, GLU11D, GLU47D, GLU55D, GLY49D, GLY58D, ILE31D, ILE63D, ILE72D, ILE7D, LEU113F, LEU114F, LEU118F, LEU60D, LEU70D, LYS106F, LYS67D, MET107F, MET109F, MET115F, MET120F, MET73D, PHE22D, PHE24D, PHE26D, PHE32D, PHE48D, PHE51D, PHE54D, PRO112F, PRO119F, SER53D, THR111F, THR41D, TRP43D, VAL34D, VAL65D
• E-F: ALA110F, ALA117F, ALA58E, ALA74E, ARG108F, ARG71E, ARG72E, ARG80E, ASN62E, ASN82E, ASP57E, ASP66E, ASP76E, CYS15E, CYS30E, CYS79E, GLN116F, GLN64E, GLN70E, GLU28E, GLU59E, GLU69E, GLU87E, GLY54E, GLY84E, GLY86E, HIS81E, LEU113F, LEU114F, LEU118F, LEU11E, LEU26E, LEU53E, LEU67E, LEU68E, LYS106F, MET107F, MET109F, MET115F, PHE13E, PHE40E, PHE89E, PRO112F, PRO56E, SER37E, SER63E, THR111F, THR77E, THR90E, TRP61E, TRP9E, TYR32E, TYR47E, TYR60E, TYR78E, TYR83E, VAL38E, VAL85E