1S9V

crystal structure of hla-dq2 complexed with deamidated gliadin peptide

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 198
  • Norm. En. per Res.: -5.5592
• Hub Node: A(3)

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	-245.4334	-111.9587	-743.322	-1100.7141	198	37	18	27265	9	44	40
A-C	-37.9768	0.0	-130.346	-168.3228	45	3	0	4766	0	3	0
A-E	-15.5314	-6.9679	-75.8587	-98.358	42	4	0	2906	1	24	26
B-C	-36.9836	0.0	-138.773	-175.7566	52	6	1	4877	0	5	1
D-E	-217.8053	-114.5897	-736.433	-1068.828	196	42	17	27410	7	43	40
D-F	-30.5316	-1.0831	-138.726	-170.3408	45	5	0	4948	0	3	0
E-F	-41.6743	0.0	-167.462	-209.1363	57	8	3	5527	0	5	1

Interface residues

• A-B: ALA125B, ALA3A, ALA57B, ALA58B, ALA7A, ALA81A, ALA82A, ARG105B, ARG149B, ARG23B, ARG25B, ARG29B, ARG34B, ARG39B, ARG49A, ARG52A, ARG76A, ARG80B, ARG88B, ARG93B, ARG94B, ASN103A, ASN111A, ASN11A, ASN150B, ASN19B, ASN33B, ASN62A, ASN69A, ASN71A, ASN78A, ASN82B, ASN84A, ASP121B, ASP142A, ASP152B, ASP27A, ASP29A, ASP4A, ASP6B, CYS107A, CYS117B, CYS15B, CYS44A, CYS79B, GLN10B, GLN126B, GLN14A, GLN156B, GLN21A, GLN31A, GLN50A, GLN84B, GLN92B, GLU179A, GLU25A, GLU30A, GLU35B, GLU36B, GLU5B, GLU85A, GLU86B, GLY13B, GLY151B, GLY169A, GLY17A, GLY20A, GLY20B, GLY28A, GLY54B, GLY9A, HIS143A, HIS167A, HIS24A, HIS5A, HIS68A, HIS81B, ILE101B, ILE104A, ILE106A, ILE112A, ILE148A, ILE148B, ILE31B, ILE37B, ILE63A, ILE74A, LEU108A, LEU12A, LEU138A, LEU158B, LEU170A, LEU26B, LEU45A, LEU48A, LEU52B, LEU53B, LEU55B, LEU66A, LEU70A, LEU73A, LEU85B, LEU87B, LEU91B, LYS12B, LYS140A, LYS147A, LYS67A, LYS75A, LYS94A, MET14B, PHE113A, PHE11B, PHE122B, PHE145A, PHE146A, PHE155B, PHE17B, PHE26A, PHE32A, PHE51A, PHE54A, PHE58A, PHE7B, PHE92A, PRO114A, PRO115A, PRO124B, PRO180A, PRO18A, PRO46A, PRO4B, PRO56B, PRO96A, SER102B, SER118B, SER139A, SER141A, SER144A, SER149A, SER15A, SER19A, SER28B, SER30B, SER3B, SER72A, SER77A, SER79A, SER8A, SER93A, SER95A, THR100B, THR120B, THR135A, THR154B, THR18B, THR23A, THR51B, THR80A, THR83A, THR89B, THR90A, THR90B, THR98A, THR98B, TRP153B, TRP168A, TRP178A, TRP43A, TRP61B, TYR123B, TYR13A, TYR150A, TYR16A, TYR16B, TYR22A, TYR32B, TYR83B, TYR9A, TYR9B, VAL10A, VAL116A, VAL116B, VAL119B, VAL24B, VAL27B, VAL2A, VAL38B, VAL47A, VAL50B, VAL65A, VAL6A, VAL78B, VAL86A, VAL8B, VAL95B, VAL97A, VAL99B
• A-C: ALA59A, ALA64A, ALA7A, ARG52A, ARG76A, ASN11A, ASN62A, ASN69A, ASN71A, ASP55A, GLN2C, GLN31A, GLN50A, GLN6C, GLU8C, GLY9A, HIS24A, HIS68A, ILE63A, LEU1C, LEU48A, LEU66A, LEU70A, LEU73A, LEU9C, LYS67A, PHE32A, PHE4C, PHE51A, PHE54A, PHE58A, PRO10C, PRO3C, PRO5C, PRO7C, SER72A, SER8A, THR41A, THR61A, TRP43A, TYR11C, TYR22A, TYR9A, VAL10A, VAL65A
• A-E: ALA157A, ALA73E, ALA74E, ARG23E, ARG70E, ARG72E, ARG77E, ARG80E, ASN124A, ASN19E, ASP76E, GLN84E, GLU158A, GLU159A, GLU166A, GLU22E, GLU69E, GLY125A, GLY20E, GLY45E, HIS126A, LEU122A, LEU175A, LEU68E, LEU87E, LEU99A, LYS164A, LYS65E, LYS71E, PHE40E, PRO173A, SER123A, SER127A, SER156A, SER160A, SER42E, THR129A, THR21E, TYR83E, VAL128A, VAL24E, VAL75E
• B-C: ALA57B, ALA58B, ALA74B, ARG25B, ARG29B, ARG70B, ARG77B, ARG88B, ASN82B, ASP76B, CYS15B, CYS79B, GLN10B, GLN2C, GLN64B, GLN6C, GLU86B, GLU8C, GLY13B, HIS81B, ILE31B, ILE37B, ILE67B, LEU1C, LEU26B, LEU68B, LEU85B, LEU9C, LYS12B, LYS71B, MET14B, PHE11B, PHE40B, PHE47B, PHE4C, PRO10C, PRO3C, PRO56B, PRO5C, PRO7C, SER28B, SER30B, TRP61B, TYR11C, TYR16B, TYR60B, TYR83B, TYR9B, VAL27B, VAL38B, VAL75B, VAL78B
• D-E: ALA125E, ALA3D, ALA57E, ALA58E, ALA74E, ALA7D, ALA81D, ALA82D, ARG149E, ARG23E, ARG25E, ARG29E, ARG34E, ARG39E, ARG49D, ARG52D, ARG76D, ARG80E, ARG88E, ARG93E, ARG94E, ASN103D, ASN111D, ASN11D, ASN150E, ASN19E, ASN33E, ASN62D, ASN69D, ASN71D, ASN78D, ASN82E, ASN84D, ASP121E, ASP142D, ASP152E, ASP27D, ASP29D, ASP4D, ASP6E, CYS107D, CYS117E, CYS15E, CYS44D, CYS79E, GLN101D, GLN10E, GLN126E, GLN14D, GLN156E, GLN21D, GLN31D, GLN50D, GLN84E, GLN92E, GLU25D, GLU30D, GLU35E, GLU36E, GLU5E, GLU85D, GLU86E, GLY13E, GLY151E, GLY169D, GLY17D, GLY20D, GLY20E, GLY28D, GLY54E, GLY9D, HIS143D, HIS167D, HIS24D, HIS5D, HIS68D, HIS81E, ILE101E, ILE104D, ILE106D, ILE112D, ILE148D, ILE148E, ILE31E, ILE37E, ILE63D, ILE74D, LEU108D, LEU12D, LEU138D, LEU158E, LEU170D, LEU26E, LEU45D, LEU48D, LEU52E, LEU53E, LEU55E, LEU66D, LEU70D, LEU73D, LEU85E, LEU87E, LEU91E, LYS12E, LYS140D, LYS147D, LYS67D, LYS75D, LYS94D, MET14E, PHE113D, PHE11E, PHE122E, PHE145D, PHE146D, PHE155E, PHE17E, PHE26D, PHE32D, PHE51D, PHE54D, PHE58D, PHE7E, PHE92D, PRO114D, PRO115D, PRO124E, PRO18D, PRO46D, PRO4E, PRO56E, PRO96D, SER102E, SER118E, SER136D, SER139D, SER141D, SER144D, SER149D, SER15D, SER19D, SER28E, SER30E, SER3E, SER72D, SER77D, SER79D, SER8D, SER93D, SER95D, THR100E, THR120E, THR135D, THR154E, THR18E, THR23D, THR80D, THR83D, THR89E, THR90D, THR90E, THR98D, THR98E, TRP153E, TRP168D, TRP43D, TRP61E, TYR123E, TYR13D, TYR150D, TYR16D, TYR16E, TYR22D, TYR32E, TYR83E, TYR9D, TYR9E, VAL10D, VAL116D, VAL116E, VAL119E, VAL24E, VAL27E, VAL2D, VAL38E, VAL47D, VAL50E, VAL65D, VAL6D, VAL78E, VAL86D, VAL8E, VAL95E, VAL97D, VAL99E
• D-F: ALA59D, ALA64D, ALA7D, ARG52D, ARG76D, ASN11D, ASN62D, ASN69D, ASP55D, GLN2F, GLN31D, GLN50D, GLN6F, GLU8F, GLY9D, HIS24D, HIS68D, ILE63D, LEU1F, LEU48D, LEU66D, LEU70D, LEU73D, LEU9F, LYS67D, PHE32D, PHE4F, PHE51D, PHE54D, PHE58D, PRO10F, PRO3F, PRO5F, PRO7F, SER72D, SER8D, THR23D, THR41D, THR61D, TRP43D, TYR11F, TYR22D, TYR9D, VAL10D, VAL65D
• E-F: ALA57E, ALA58E, ALA74E, ARG25E, ARG29E, ARG70E, ARG77E, ARG88E, ASN82E, ASP76E, CYS15E, CYS79E, GLN10E, GLN2F, GLN64E, GLN6F, GLN84E, GLU59E, GLU86E, GLU8F, GLY13E, GLY54E, HIS81E, ILE31E, ILE37E, ILE67E, LEU1F, LEU26E, LEU53E, LEU55E, LEU68E, LEU85E, LEU9F, LYS12E, LYS71E, MET14E, PHE11E, PHE40E, PHE47E, PHE4F, PRO10F, PRO3F, PRO56E, PRO5F, PRO7F, SER28E, SER30E, TRP61E, TYR11F, TYR16E, TYR60E, TYR83E, TYR9E, VAL27E, VAL38E, VAL75E, VAL78E