2FSE

crystallographic structure of a rheumatoid arthritis mhc susceptibility allele, hla-dr1 (drb1*0101), complexed with the immunodominant determinant of human type ii collagen

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 195
  • Norm. En. per Res.: -4.9573
• 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	-174.079	-97.3011	-695.303	-966.6831	195	48	13	27006	4	69	59
A-D	-14.1718	44.5031	-107.076	-76.7447	57	8	2	4553	1	35	39
A-E	-47.3206	-7.0915	-103.14	-157.552	47	12	3	4462	0	7	8
B-C	-36.3213	0.1707	-71.2811	-107.4317	51	11	2	4107	1	32	39
B-D	-44.8827	-2.66	-87.439	-134.9818	76	12	1	4697	1	23	18
B-E	-35.6012	-4.9304	-166.499	-207.0306	58	10	1	5665	2	19	13
C-D	-173.4056	-84.1456	-638.684	-896.2352	193	76	12	27389	6	68	59
C-F	-35.4635	-8.9935	-79.6307	-124.0877	49	20	2	4259	0	6	6
D-F	-8.9868	1.7482	-162.686	-169.9246	56	4	1	5467	3	19	11

Interface residues

• A-B: ALA10A, ALA52A, ALA58B, ALA64A, ALA68A, ARG140A, ARG146A, ARG149B, ARG25B, ARG29B, ARG39B, ARG44A, ARG50A, ARG55B, ARG6B, ARG71B, ARG76A, ARG80B, ARG93B, ARG94A, ARG94B, ASN126B, ASN150B, ASN15A, ASN19B, ASN33B, ASN62A, ASN69A, ASN78A, ASN82B, ASN84A, ASN98A, ASP110A, ASP121B, ASP141A, ASP142A, ASP152B, ASP17A, ASP25A, ASP27A, ASP29A, ASP57B, ASP66A, CB8.53533-17.67860, CYS107A, CYS15B, CYS30B, CYS79B, GLN10B, GLN156B, GLN18A, GLN34B, GLN92B, GLN9A, GLU11A, GLU14B, GLU181A, GLU21A, GLU28B, GLU30A, GLU35B, GLU36B, GLU47A, GLU4A, GLU4A5, GLU52B, GLU71A, GLU87B, GLY125B, GLY151B, GLY20A, GLY20B, GLY28A, GLY49A, GLY54B, GLY84B, GLY86B, HIS143A, HIS149A, HIS16B, HIS5A, HIS81B, ILE104A, ILE106A, ILE31A, ILE31B, ILE63A, ILE72A, ILE7A, ILE82A, ILE8A, LEU11B, LEU138A, LEU144A, LEU14A, LEU158B, LEU26B, LEU27B, LEU45A, LEU53B, LEU70A, LEU8B, LEU92A, LYS12B, LYS147A, LYS67A, LYS75A, MET23A, MET73A, PHE108A, PHE112A, PHE122B, PHE12A, PHE137A, PHE13B, PHE145A, PHE148A, PHE155B, PHE17B, PHE18B, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE89B, PRO103B, PRO114A, PRO115A, PRO124B, PRO139A, PRO16A, PRO56B, PRO5B, PRO81A, PRO96A, SER113A, SER118B, SER120B, SER133A, SER19A, SER37B, SER53A, SER77A, SER88B, SER93A, SER95A, THR100B, THR104B, THR106B, THR135A, THR145B, THR154B, THR157B, THR21B, THR51B, THR74A, THR80A, THR83A, THR90B, THR98B, TRP153B, TRP168A, TRP43A, TRP61B, TRP9B, TYR102B, TYR123B, TYR13A, TYR150A, TYR32B, TYR60B, TYR78B, TYR79A, TYR83B, VAL101B, VAL116A, VAL116B, VAL119B, VAL148B, VAL24B, VAL38B, VAL50B, VAL65A, VAL6A, VAL85A, VAL85B, VAL91A, VAL91B, VAL95B, VAL97A, VAL99B
• A-D: ALA86A, ARG130D, ARG133D, ARG140A, ARG146A, ASN113D, ASN134D, ASN84A, ASP110A, ASP141A, ASP142A, ASP27A, CB8.3491214.81854, CB9.7148010.72071, GLN110D, GLN166D, GLU137D, GLU138D, GLU139D, GLU162D, GLU169D, GLU4A, GLU4A5, GLU88A, GLY141D, GLY169A, GLY28A, HIS111D, HIS112D, HIS143A, ILE82A, ILE8A, LEU109D, LEU114D, LEU144A, LEU161D, LEU170A, LEU174A, LYS105D, LYS111A, LYS136D, PHE108A, PHE112A, PHE145A, PHE148A, PRO165D, PRO87A, SER113A, THR140D, THR163D, THR83A, THR90A, TYR171D, VAL164D, VAL6A, VAL85A, VAL89A
• A-E: ALA52A, ALA59A, ALA61A, ALA64A, ALA68A, ALA999E, ARG50A, ARG76A, ASN62A, ASN69A, ASP66A, GLN1005E, GLN9A, GLU1004E, GLU1010E, GLU11A, GLU55A, GLU71A, GLY1000E, GLY1003E, GLY1006E, GLY1009E, GLY1012E, GLY49A, GLY58A, ILE31A, ILE72A, ILE7A, LEU70A, LYS1002E, LYS1008E, LYS75A, MET73A, PHE1001E, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PRO1007E, PRO1011E, SER53A, THR41A, TRP43A, VAL65A
• B-C: ALA86C, ARG133B, ARG140C, ARG146C, ASN113B, ASN134B, ASN84C, ASP110C, ASP141C, ASP142C, ASP27C, GLN110B, GLN166B, GLU137B, GLU138B, GLU139B, GLU162B, GLU169B, GLU4C, GLU88C, GLY141B, GLY169C, GLY28C, HIS111B, HIS112B, HIS143C, HIS167C, ILE82C, ILE8C, LEU109B, LEU144C, LEU161B, LYS105B, LYS111C, LYS136B, PHE108C, PHE112C, PHE145C, PHE148C, PRO165B, PRO87C, SER113C, THR140B, THR163B, THR83C, THR90C, TYR171B, VAL164B, VAL6C, VAL85C, VAL89C
• B-D: ARG130D, ARG133B, ARG133D, ARG149B, ARG149D, ARG25B, ARG25D, ARG29B, ARG29D, ARG39B, ARG39D, ASN126B, ASN126D, ASN134B, ASN134D, ASN150B, ASN33B, ASN33D, GLN110B, GLN110D, GLN156B, GLN156D, GLN166B, GLN166D, GLN34B, GLN34D, GLU128B, GLU128D, GLU139B, GLU139D, GLU14B, GLU14D, GLU35B, GLU35D, GLU36B, GLY125B, GLY125D, GLY141B, GLY141D, GLY146B, GLY146D, HIS16B, HIS16D, ILE142B, ILE142D, ILE31B, LEU147B, LEU147D, LEU158D, LEU27B, LEU27D, LYS12B, LYS12D, LYS136B, LYS136D, MET160B, MET160D, PHE155B, PHE155D, PHE18B, PHE18D, SER144B, SER144D, SER167B, THR140B, THR140D, THR145B, THR145D, THR157B, THR157D, VAL143B, VAL143D, VAL148B, VAL148D, VAL164B, VAL164D
• B-E: ALA58B, ALA73B, ALA74B, ALA999E, ARG55B, ARG71B, ASN82B, ASP57B, ASP76B, CYS15B, CYS30B, CYS79B, GLN1005E, GLN64B, GLN70B, GLU1004E, GLU1010E, GLU14B, GLU28B, GLU59B, GLU87B, GLY1000E, GLY1003E, GLY1006E, GLY1009E, GLY1012E, GLY54B, GLY84B, GLY86B, HIS81B, LEU11B, LEU26B, LEU27B, LEU53B, LEU67B, LYS1002E, LYS1008E, LYS12B, PHE1001E, PHE13B, PHE40B, PHE89B, PRO1007E, PRO1011E, PRO56B, THR77B, THR90B, TRP153B, TRP61B, TRP9B, TYR47B, TYR60B, TYR78B, TYR83B, VAL38B, VAL75B, VAL85B, VAL91B
• C-D: ALA10C, ALA52C, ALA58D, ALA64C, ALA68C, ARG140C, ARG146C, ARG149D, ARG25D, ARG29D, ARG39D, ARG44C, ARG4D, ARG50C, ARG55D, ARG6D, ARG71D, ARG76C, ARG80D, ARG93D, ARG94C, ARG94D, ASN150D, ASN15C, ASN19D, ASN33D, ASN62C, ASN69C, ASN78C, ASN82D, ASN84C, ASN98C, ASP110C, ASP121D, ASP141C, ASP142C, ASP152D, ASP17C, ASP25C, ASP27C, ASP29C, ASP57D, ASP66C, CYS117D, CYS15D, CYS30D, CYS79D, GLN10D, GLN156D, GLN18C, GLN34D, GLN92D, GLN9C, GLU11C, GLU14D, GLU21C, GLU22D, GLU28D, GLU30C, GLU35D, GLU36D, GLU47C, GLU4C, GLU52D, GLU71C, GLU87D, GLY125D, GLY151D, GLY20C, GLY20D, GLY28C, GLY49C, GLY54D, GLY84D, GLY86D, HIS143C, HIS149C, HIS167C, HIS16D, HIS5C, HIS81D, ILE104C, ILE106C, ILE31C, ILE31D, ILE63C, ILE72C, ILE7C, ILE82C, ILE8C, LEU11D, LEU138C, LEU144C, LEU147D, LEU14C, LEU158D, LEU26D, LEU27D, LEU45C, LEU53D, LEU70C, LEU8D, LEU92C, LYS12D, LYS147C, LYS67C, LYS75C, MET23C, MET73C, PHE108C, PHE112C, PHE122D, PHE12C, PHE137C, PHE13D, PHE145C, PHE148C, PHE155D, PHE17D, PHE180C, PHE18D, PHE22C, PHE24C, PHE26C, PHE32C, PHE48C, PHE51C, PHE54C, PHE7D, PHE89D, PRO114C, PRO115C, PRO124D, PRO139C, PRO16C, PRO56D, PRO5D, PRO81C, PRO96C, SER113C, SER118D, SER120D, SER19C, SER37D, SER53C, SER77C, SER88D, SER93C, SER95C, THR100D, THR135C, THR145D, THR154D, THR157D, THR21D, THR51D, THR74C, THR80C, THR83C, THR90C, THR90D, THR98D, TRP153D, TRP168C, TRP43C, TRP61D, TRP9D, TYR102D, TYR123D, TYR13C, TYR150C, TYR32D, TYR60D, TYR78D, TYR79C, TYR83D, VAL101D, VAL116C, VAL116D, VAL119D, VAL148D, VAL24D, VAL38D, VAL50D, VAL65C, VAL6C, VAL85C, VAL85D, VAL91C, VAL91D, VAL95D, VAL97C, VAL99D
• C-F: ALA1999F, ALA52C, ALA59C, ALA61C, ALA64C, ALA68C, ARG50C, ARG76C, ASN62C, ASN69C, ASP66C, GLN2005F, GLN57C, GLN9C, GLU11C, GLU2004F, GLU2010F, GLU55C, GLU71C, GLY2000F, GLY2003F, GLY2006F, GLY2009F, GLY2012F, GLY49C, GLY58C, ILE31C, ILE72C, ILE7C, LEU60C, LEU70C, LYS2002F, LYS2008F, LYS75C, MET73C, PHE2001F, PHE22C, PHE24C, PHE26C, PHE32C, PHE48C, PHE51C, PHE54C, PRO2007F, PRO2011F, SER53C, THR41C, TRP43C, VAL65C
• D-F: ALA1999F, ALA58D, ALA73D, ALA74D, ARG55D, ARG71D, ARG80D, ASN82D, ASP57D, ASP76D, CYS15D, CYS30D, CYS79D, GLN2005F, GLN64D, GLN70D, GLU14D, GLU2004F, GLU2010F, GLU28D, GLU59D, GLU87D, GLY2000F, GLY2003F, GLY2006F, GLY2009F, GLY2012F, GLY54D, GLY84D, GLY86D, HIS81D, LEU11D, LEU26D, LEU27D, LEU53D, LEU67D, LEU68D, LYS2002F, LYS2008F, PHE13D, PHE2001F, PHE89D, PRO2007F, PRO2011F, PRO56D, THR77D, THR90D, TRP61D, TRP9D, TYR47D, TYR60D, TYR78D, TYR83D, VAL38D, VAL75D, VAL85D