2IPK

crystal structure of the mhc class ii molecule hla-dr1 in complex with the fluorogenic peptide, acpkxvkqntlklat (x=3- [5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl]- l-alanine) and the superantigen, sec3 variant 3b2

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 205
  • Norm. En. per Res.: -5.2697
• 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	-226.4772	-99.7718	-754.038	-1080.287	205	44	10	27844	10	72	58
A-C	-52.2736	-7.588	-158.997	-218.8586	48	14	1	5976	0	11	6
A-D	-47.5256	-38.3574	-198.397	-284.28	78	7	4	7416	4	21	22
B-C	-23.0767	1.9792	-140.214	-161.3115	56	23	3	5883	0	7	7
B-D	0.0	0.0	-0.0292	-0.0292	5	0	0	23	0	2	3
C-D	0.0	0.0	-0.3363	-0.3363	8	0	0	83	0	0	3

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, ASP181A, ASP25A, ASP27A, ASP29A, ASP2B, ASP57B, ASP66A, CB6.23291-66.41422, CB9.07129-23.02689, CB9.50621-10.22056, CYS15B, CYS30B, CYS79B, GLN10B, GLN149B, GLN156B, GLN18A, GLN34B, GLN92B, GLN9A, GLU11A, GLU141A, GLU14B, GLU179A, GLU21A, GLU22B, GLU28B, GLU30A, GLU35B, GLU36B, GLU3A, GLU3A5, GLU47A, GLU4A, GLU52B, GLU59B, GLU71A, GLU87B, GLU98A, GLY121B, GLY125B, GLY151B, 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, LEU26B, LEU27B, LEU45A, LEU53B, LEU70A, LEU8B, LEU92A, LYS105B, LYS111A, LYS12B, LYS147A, LYS67A, LYS75A, LYS98B, MET23A, MET73A, PHE108A, PHE112A, PHE12A, PHE137A, PHE13B, PHE145A, PHE148A, PHE155B, PHE17B, PHE180A, PHE18B, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE89B, PRO114A, PRO115A, PRO124B, PRO139A, PRO16A, PRO178B, PRO56B, PRO5B, PRO81A, PRO96A, SER118B, SER120B, SER126B, SER19A, SER37B, SER53A, SER77A, SER88B, SER95A, THR100B, THR106B, THR113A, THR135A, THR145B, THR154B, THR157B, THR21B, THR3B, THR51B, THR74A, THR80A, THR83A, THR90A, THR90B, THR93A, TRP153B, TRP168A, TRP178A, TRP43A, TRP61B, TRP9B, TYR102B, TYR123B, TYR13A, TYR150A, TYR32B, TYR60B, TYR78B, TYR79A, TYR83B, VAL104A, VAL116A, VAL116B, VAL119B, VAL24B, VAL38B, VAL50B, VAL65A, VAL6A, VAL85A, VAL85B, VAL91B, VAL95B, VAL97A, VAL99B
• A-C: ALA317C, ALA52A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ARG50A, ARG76A, ASN312C, ASN62A, ASN69A, ASP66A, GLN311C, GLN57A, GLN9A, GLU11A, GLU55A, GLU71A, GLY58A, ILE63A, ILE72A, ILE7A, LEU314C, LEU316C, LEU60A, LEU70A, LYS307C, LYS310C, LYS315C, LYS67A, LYS75A, MET73A, PHE22A, PHE24A, PHE32A, PHE48A, PHE51A, PHE54A, PRO306C, SER53A, THR313C, THR318C, THR74A, TRP43A, VAL309C, VAL34A, VAL65A
• A-D: ALA37A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ASN15A, ASN218D, ASN62A, ASN69A, ASN70D, ASN92D, ASP17A, ASP209D, ASP35A, ASP42D, ASP48D, ASP66A, CYS110D, CYS93D, GLN18A, GLN210D, GLN57A, GLU21A, GLU40A, GLU55A, GLU67D, GLU71A, GLU71D, GLY20A, GLY58A, ILE50D, ILE63A, ILE72A, LEU14A, LEU214D, LEU49D, LEU60A, LEU68D, LEU69D, LEU70A, LYS108D, LYS207D, LYS212D, LYS38A, LYS39A, LYS46D, LYS65D, LYS67A, LYS75A, LYS78D, LYS98D, MET111D, MET215D, MET36A, PHE12A, PHE22A, PHE44D, PHE45D, PHE95D, PRO16A, SER19A, SER211D, SER43D, SER96D, SER97D, THR74A, TRP168A, TRP47D, TYR112D, TYR13A, TYR213D, TYR79A, TYR89D, TYR94D, VAL116A, VAL65A, VAL91D
• B-C: ALA317C, ALA58B, ALA73B, ALA74B, ARG55B, ARG71B, ASN312C, ASN82B, ASP57B, ASP76B, CYS15B, CYS30B, CYS79B, GLN311C, GLN64B, GLN70B, GLU14B, GLU28B, GLU59B, GLU87B, GLY54B, GLY84B, GLY86B, HIS81B, LEU11B, LEU26B, LEU314C, LEU316C, LEU53B, LEU67B, LEU68B, LYS12B, LYS307C, LYS310C, LYS315C, PHE13B, PHE40B, PHE89B, PRO306C, PRO56B, SER37B, SER88B, THR313C, THR318C, THR77B, TRP61B, TRP9B, TYR32B, TYR47B, TYR60B, TYR78B, TYR83B, VAL309C, VAL38B, VAL75B, VAL85B
• B-D: ARG4B, ARG6B, ASP2B, LYS46D, LYS78D
• C-D: ASN92D, LYS108D, LYS310C, LYS315C, PHE95D, SER96D, SER97D, TYR94D