1BX2

crystal structure of hla-dr2 (dra*0101,drb1*1501) complexed with a peptide from human myelin basic protein

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 187
  • Norm. En. per Res.: -5.3739
• 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	-185.35	-132.16	-691.665	-1009.175	194	37	12	27287	9	68	58
A-C	-42.5347	9.7849	-153.379	-186.1288	47	12	8	5546	0	6	2
A-D	-15.7752	33.5942	-9.1841	8.6349	24	2	0	446	2	18	18
A-E	-8.0511	-26.1407	-64.3695	-98.5613	45	2	1	2874	5	24	18
B-C	-29.462	11.6852	-126.387	-144.1638	50	4	4	4402	0	8	6
B-D	-7.0547	-12.4653	-58.5915	-78.1115	59	1	1	2944	1	23	19
B-E	-7.7607	11.3177	-28.034	-24.477	25	5	0	1381	0	14	21
D-E	-177.5882	-129.6996	-697.635	-1004.9228	187	35	13	27258	9	70	58
D-F	-61.2699	2.3028	-175.453	-234.4201	53	10	8	6235	0	7	3
E-F	-30.9398	10.9325	-134.143	-154.1503	52	5	4	4829	0	9	8

Interface residues

• A-B: ALA10A, ALA52A, ALA58B, ALA68A, ARG13B, ARG140A, ARG146A, ARG23B, ARG25B, ARG29B, ARG39B, ARG44A, ARG4B, ARG50A, ARG55B, ARG6B, ARG76A, ARG80B, ARG93B, ARG94B, ASN150B, ASN15A, ASN19B, ASN33B, ASN62A, ASN69A, ASN78A, ASN82B, ASN84A, ASN94A, ASP142A, ASP152B, ASP17A, ASP25A, ASP27A, ASP28B, ASP29A, ASP57B, ASP66A, CYS107A, CYS117B, CYS15B, CYS79B, GLN10B, GLN149B, GLN156B, GLN18A, GLN34B, GLN92B, GLN9A, GLU101A, GLU11A, GLU141A, GLU14B, GLU21A, GLU22B, GLU30A, GLU35B, GLU36B, GLU3A, GLU47A, GLU4A, GLU52B, GLU59B, GLU71A, GLU87B, GLU98A, GLY121B, GLY125B, GLY151B, GLY20A, GLY20B, GLY28A, GLY49A, GLY54B, GLY84B, HIS143A, HIS149A, HIS167A, HIS16B, HIS5A, HIS81B, ILE106A, ILE148B, ILE31A, ILE63A, ILE72A, ILE7A, ILE82A, ILE8A, LEU138A, LEU144A, LEU147B, LEU14A, LEU158B, LEU27B, LEU45A, LEU53B, LEU70A, LEU8B, LEU92A, LYS111A, LYS12B, LYS147A, LYS2A, LYS67A, LYS75A, LYS98B, MET23A, MET73A, PHE108A, PHE112A, PHE12A, PHE137A, PHE145A, PHE148A, PHE155B, PHE17B, PHE18B, PHE22A, PHE24A, PHE26A, PHE26B, PHE31B, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE89B, PRO114A, PRO115A, PRO11B, 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, TYR30B, TYR32B, TYR60B, TYR78B, TYR79A, TYR83B, VAL101B, VAL104A, VAL116A, VAL116B, VAL119B, VAL24B, VAL38B, VAL65A, VAL6A, VAL85A, VAL85B, VAL86B, VAL91B, VAL95B, VAL97A, VAL99B
• A-C: ALA52A, ALA59A, ALA61A, ALA64A, ALA68A, ARG50A, ARG76A, ASN62A, ASN69A, ASN86C, ASN94C, ASP66A, GLN57A, GLN9A, GLU11A, GLU55A, GLU85C, GLY49A, GLY58A, HIS90C, ILE31A, ILE63A, ILE72A, ILE7A, ILE95C, LYS67A, LYS75A, LYS93C, MET73A, PHE22A, PHE24A, PHE32A, PHE48A, PHE51A, PHE54A, PHE91C, PHE92C, PRO87C, PRO98C, SER53A, THR41A, THR97C, TRP43A, VAL65A, VAL88C, VAL89C, VAL96C
• A-D: ARG140A, ARG140D, ASP110A, ASP110D, ASP142A, ASP142D, GLU141A, GLU141D, GLU88A, GLU88D, HIS143A, HIS143D, LEU144A, LEU144D, LYS111A, LYS111D, PRO86A, PRO86D, PRO87A, PRO87D, THR83A, THR83D, VAL85A, VAL85D
• A-E: ALA140E, ARG164A, ASN113E, ASN124A, ASP142A, ASP159A, ASP162A, ASP181A, CYS163A, GLN110E, GLN34E, GLU158A, GLU162E, GLU172A, GLU179A, GLU35E, GLY125A, GLY141E, GLY146E, HIS111E, HIS112E, HIS143A, HIS177A, LEU114E, LEU122A, LEU161E, LEU174A, LEU175A, LYS105E, LYS176A, MET142E, MET160E, PHE180A, PRO173A, SER104E, SER144E, SER156A, THR145E, THR157A, THR163E, TRP178A, TYR161A, VAL143E, VAL160A, VAL164E
• B-C: ALA58B, ALA71B, ALA73B, ALA74B, ARG13B, ARG72B, ASN82B, ASN86C, ASN94C, ASP28B, ASP57B, ASP66B, ASP76B, CYS15B, CYS79B, GLN64B, GLN70B, GLU69B, GLY84B, HIS81B, HIS90C, ILE67B, ILE95C, LEU68B, LYS93C, PHE26B, PHE40B, PHE47B, PHE89B, PHE91C, PHE92C, PRO11B, PRO56B, PRO87C, PRO98C, SER88B, THR77B, THR97C, TRP61B, TRP9B, TYR30B, TYR60B, TYR78B, TYR83B, VAL75B, VAL85B, VAL86B, VAL88C, VAL89C, VAL96C
• B-D: ALA140B, ARG123D, ARG164D, ARG29B, ARG39B, ARG48B, ASN113B, ASN124D, ASN78D, ASP142D, ASP159D, ASP162D, ASP171D, ASP181D, CYS163D, GLN107B, GLN110B, GLN34B, GLU128B, GLU158D, GLU162B, GLU172D, GLU179D, GLY125D, GLY141B, GLY146B, HIS111B, HIS112B, HIS143D, HIS177D, ILE127B, LEU114B, LEU122D, LEU147B, LEU174D, LEU175D, LYS105B, LYS126D, LYS176D, MET142B, MET160B, PHE180D, PRO173D, SER104B, SER126B, SER144B, SER156D, THR145B, THR157D, THR163B, THR80D, THR83D, TRP178D, TYR161D, VAL129B, VAL143B, VAL160D, VAL164B, VAL44B
• B-E: ALA49B, ALA49E, ARG48B, ARG48E, ARG55B, ARG55E, GLU35B, GLU35E, GLU36B, GLU36E, GLU52B, GLU52E, GLU59E, GLY54B, GLY54E, LEU53B, LEU53E, PRO56B, PRO56E, SER37B, SER37E, THR51B, THR51E, VAL50B, VAL50E
• D-E: ALA10D, ALA52D, ALA58E, ALA68D, ARG13E, ARG140D, ARG146D, ARG23E, ARG25E, ARG29E, ARG39E, ARG44D, ARG4E, ARG50D, ARG55E, ARG6E, ARG76D, ARG80E, ARG93E, ARG94E, ASN150E, ASN15D, ASN19E, ASN33E, ASN62D, ASN69D, ASN78D, ASN82E, ASN84D, ASN94D, ASP142D, ASP152E, ASP17D, ASP25D, ASP27D, ASP29D, ASP57E, ASP66D, CYS107D, CYS15E, CYS79E, GLN10E, GLN149E, GLN156E, GLN18D, GLN34E, GLN92E, GLN9D, GLU11D, GLU141D, GLU14E, GLU21D, GLU22E, GLU30D, GLU35E, GLU36E, GLU3D, GLU47D, GLU4D, GLU52E, GLU59E, GLU71D, GLU87E, GLU98D, GLY121E, GLY125E, GLY151E, GLY20D, GLY20E, GLY28D, GLY49D, GLY54E, GLY84E, HIS143D, HIS149D, HIS167D, HIS16E, HIS5D, HIS81E, ILE106D, ILE148E, ILE31D, ILE63D, ILE72D, ILE7D, ILE82D, ILE8D, LEU138D, LEU144D, LEU14D, LEU158E, LEU27E, LEU45D, LEU53E, LEU70D, LEU8E, LEU92D, LYS12E, LYS147D, LYS2D, LYS67D, LYS75D, LYS98E, MET23D, MET73D, PHE108D, PHE112D, PHE12D, PHE137D, PHE145D, PHE148D, PHE155E, PHE17E, PHE18E, PHE22D, PHE24D, PHE26D, PHE26E, PHE31E, PHE32D, PHE48D, PHE51D, PHE54D, PHE7E, PHE89E, PRO114D, PRO115D, PRO11E, PRO124E, PRO139D, PRO16D, PRO56E, PRO5E, PRO81D, PRO96D, SER118E, SER120E, 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, TYR30E, TYR32E, TYR60E, TYR78E, TYR79D, TYR83E, VAL104D, VAL116D, VAL119E, VAL24E, VAL38E, VAL65D, VAL6D, VAL85D, VAL85E, VAL86E, VAL91E, VAL95E, VAL97D, VAL99E
• D-F: ALA52D, ALA59D, ALA61D, ALA64D, ALA68D, ARG50D, ARG76D, ARG99F, ASN62D, ASN69D, ASN86F, ASN94F, ASP66D, GLN57D, GLN9D, GLU11D, GLU47D, GLU55D, GLU71D, GLY49D, GLY58D, HIS90F, ILE31D, ILE63D, ILE72D, ILE7D, ILE95F, LEU70D, LYS67D, LYS75D, LYS93F, MET73D, PHE12D, PHE22D, PHE24D, PHE32D, PHE48D, PHE51D, PHE54D, PHE91F, PHE92F, PRO87F, PRO98F, SER53D, THR41D, THR97F, TRP43D, TYR13D, VAL34D, VAL65D, VAL88F, VAL89F, VAL96F
• E-F: ALA58E, ALA71E, ALA73E, ALA74E, ARG13E, ARG72E, ARG99F, ASN82E, ASN86F, ASN94F, ASP28E, ASP57E, ASP66E, ASP76E, CYS15E, CYS79E, GLN64E, GLN70E, GLY54E, GLY84E, HIS81E, HIS90F, ILE67E, ILE95F, LYS93F, PHE26E, PHE40E, PHE47E, PHE89E, PHE91F, PHE92F, PRO11E, PRO56E, PRO87F, PRO98F, SER63E, SER88E, THR77E, THR97F, TRP61E, TRP9E, TYR30E, TYR60E, TYR78E, TYR83E, VAL38E, VAL75E, VAL85E, VAL86E, VAL88F, VAL89F, VAL96F