3S5L

crystal structure of cd4 mutant bound to hla-dr1

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 53
  • Norm. En. per Res.: -5.538
• Hub Node: D(5)

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-D	0.0	-17.024	-5.0358	-22.0598	6	0	0	336	1	6	6
A-B	-226.08	-78.9968	-818.232	-1123.3088	211	34	10	29288	10	68	57
A-C	-73.4222	-6.3331	-189.242	-268.9973	55	17	4	7073	0	10	6
A-G	-19.0745	-32.681	-61.6682	-113.4237	44	4	0	3114	1	21	20
D-B	0.0	-2.2869	-0.0604	-2.3473	5	0	0	25	0	3	2
D-E	-228.985	-56.2326	-808.499	-1093.7165	208	44	10	28876	9	64	53
D-C	0.0	0.0	-0.019	-0.019	2	0	0	11	0	1	0
D-F	-67.0058	-9.1413	-217.365	-293.5121	53	13	4	7300	0	11	6
D-H	-8.3842	-23.2569	-71.74	-103.3811	45	7	0	3343	1	20	17
B-C	-25.4303	1.5185	-190.269	-214.1808	63	18	3	6744	0	7	7
B-G	-26.1072	-13.9741	-99.3454	-139.4267	49	3	1	3845	2	6	7
E-F	-32.1513	0.0	-201.011	-233.1623	63	17	3	6892	0	8	7
E-H	-29.3319	-19.222	-94.8269	-143.3808	50	6	2	3886	2	6	6

Interface residues

• A-D: ARG50A, GLU40D, LYS38D, LYS39D, PHE51A, THR41D
• A-B: ALA10A, ALA49B, ALA52A, ALA58B, ALA68A, ARG140A, ARG146A, ARG164A, ARG23B, ARG25B, ARG29B, ARG39B, ARG44A, ARG4B, ARG50A, ARG55B, ARG6B, ARG71B, ARG76A, ARG80B, ARG93B, ARG94B, ASN103A, ASN118A, ASN150B, ASN15A, ASN19B, ASN33B, ASN62A, ASN69A, ASN78A, ASN82B, ASN84A, ASN94A, ASP142A, ASP152B, ASP171A, ASP17A, ASP25A, ASP27A, ASP29A, ASP2B, ASP57B, ASP66A, CB6.60797-55.45352, CB9.58335-22.80923, CYS117B, CYS15B, CYS30B, CYS79B, GLN10B, GLN149B, GLN156B, GLN18A, GLN34B, GLN92B, GLN9A, GLU101A, GLU11A, GLU141A, GLU14B, GLU166A, GLU172A, GLU21A, GLU22B, GLU28B, GLU30A, GLU35B, GLU36B, GLU3A, GLU3A5, GLU47A, GLU4A, GLU52B, GLU71A, GLU87B, GLU98A, GLY121B, GLY125B, GLY151B, GLY169A, 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, LEU170A, LEU26B, LEU27B, LEU45A, LEU53B, LEU70A, LEU8B, LEU92A, LYS111A, LYS12B, LYS147A, LYS67A, LYS75A, LYS98B, MET0B, MET23A, MET73A, PHE108A, PHE112A, PHE12A, PHE13B, PHE145A, PHE148A, PHE155B, PHE17B, PHE18B, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE89B, PRO102A, PRO114A, PRO115A, PRO124B, PRO139A, PRO16A, PRO173A, PRO56B, PRO5B, PRO81A, PRO96A, SER118B, SER120B, SER133A, 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, VAL117A, VAL119B, VAL165A, VAL24B, VAL38B, VAL50B, VAL65A, VAL6A, VAL85A, VAL85B, VAL91B, VAL95B, VAL97A, VAL99B
• A-C: ALA14C, ALA52A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ARG50A, ARG76A, ASN62A, ASN69A, ASN9C, ASP25A, ASP66A, GLN57A, GLN8C, GLN9A, GLU11A, GLU55A, GLU71A, GLY49A, GLY58A, ILE31A, ILE63A, ILE72A, ILE7A, LEU11C, LEU13C, LEU60A, LEU70A, LYS12C, LYS4C, LYS67A, LYS75A, LYS7C, MET73A, PHE22A, PHE24A, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PRO3C, SER53A, THR10C, THR15C, THR41A, THR74A, TRP43A, TYR13A, TYR5C, VAL34A, VAL65A, VAL6C
• A-G: ARG140A, ARG58G, ARG59G, ARG60G, ARG63G, ASN94A, ASP110A, ASP142A, ASP171A, ASP56G, GLN177A, GLN64G, GLU172A, GLU88A, GLY169A, LEU144A, LEU170A, LEU174A, LEU175A, LEU44G, LEU61G, LEU92A, LYS111A, LYS176A, PHE108A, PHE112A, PHE145A, PHE43G, PRO173A, PRO86A, PRO87A, PRO96A, SER23G, SER42G, SER57G, SER95A, THR113A, THR90A, THR93A, TRP178A, TRP62G, VAL85A, VAL89A, VAL91A
• D-B: ARG50D, GLN92B, GLU87B, GLY49D, SER88B
• D-E: ALA10D, ALA49E, ALA52D, ALA58E, ALA68D, ARG140D, ARG146D, ARG164D, ARG23E, ARG25E, ARG29E, ARG39E, ARG44D, ARG4E, ARG50D, ARG55E, ARG6E, ARG71E, ARG76D, ARG80E, ARG93E, ARG94E, ASN103D, ASN118D, ASN150E, ASN15D, ASN19E, ASN33E, ASN62D, ASN69D, ASN78D, ASN82E, ASN84D, ASN94D, ASP142D, ASP152E, ASP171D, ASP17D, ASP181D, ASP25D, ASP27D, ASP29D, ASP2E, ASP57E, ASP66D, CYS117E, CYS15E, CYS30E, CYS79E, GLN10E, GLN149E, GLN156E, GLN18D, GLN34E, GLN92E, GLN9D, GLU11D, GLU141D, GLU14E, GLU166D, GLU172D, GLU21D, GLU22E, GLU28E, GLU30D, GLU35E, GLU36E, GLU3D, GLU47D, GLU4D, GLU52E, GLU71D, GLU87E, GLU98D, GLY121E, GLY125E, GLY151E, GLY169D, GLY1E, 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, LEU170D, LEU26E, LEU27E, LEU45D, LEU53E, LEU70D, LEU8E, LEU92D, LYS105E, LYS12E, LYS147D, LYS67D, LYS75D, LYS98E, MET0E, MET23D, MET73D, PHE108D, PHE112D, PHE122E, PHE12D, PHE13E, PHE145D, PHE148D, PHE155E, PHE17E, PHE18E, PHE22D, PHE24D, PHE26D, PHE32D, PHE48D, PHE51D, PHE54D, PHE7E, PHE89E, PRO114D, PRO115D, PRO124E, PRO139D, PRO16D, PRO173D, PRO56E, PRO5E, PRO81D, PRO96D, SER118E, SER120E, SER19D, SER37E, SER53D, SER77D, SER88E, SER95D, THR100E, THR106E, 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, VAL117D, VAL119E, VAL165D, VAL24E, VAL38E, VAL50E, VAL65D, VAL6D, VAL85D, VAL85E, VAL91E, VAL95E, VAL97D, VAL99E
• D-C: GLU46D, PRO3C
• D-F: ALA14F, ALA52D, ALA56D, ALA59D, ALA61D, ALA64D, ALA68D, ARG50D, ARG76D, ASN62D, ASN69D, ASN9F, ASP66D, GLN57D, GLN8F, GLN9D, GLU11D, GLU55D, GLU71D, GLY49D, GLY58D, ILE31D, ILE63D, ILE72D, ILE7D, LEU11F, LEU13F, LEU60D, LEU70D, LYS12F, LYS4F, LYS67D, LYS7F, MET73D, PHE12D, PHE22D, PHE24D, PHE26D, PHE32D, PHE48D, PHE51D, PHE54D, PRO3F, SER53D, THR10F, THR15F, THR41D, THR74D, TRP43D, TYR5F, VAL34D, VAL65D, VAL6F
• D-H: ARG140D, ARG58H, ARG59H, ARG60H, ARG63H, ASN94D, ASP110D, ASP171D, ASP56H, GLN177D, GLN64H, GLU172D, GLU88D, GLY169D, GLY41H, LEU144D, LEU170D, LEU174D, LEU175D, LEU44H, LEU61H, LEU92D, LYS111D, LYS176D, PHE108D, PHE112D, PHE145D, PHE43H, PRO173D, PRO86D, PRO87D, PRO96D, SER23H, SER42H, SER57H, SER95D, THR113D, THR90D, THR93D, TRP178D, TRP62H, VAL165D, VAL85D, VAL89D, VAL91D
• B-C: ALA14C, ALA58B, ALA73B, ALA74B, ARG55B, ARG71B, ARG80B, ASN62B, ASN82B, ASN9C, ASP57B, ASP76B, CYS15B, CYS30B, CYS79B, GLN10B, GLN64B, GLN70B, GLN8C, GLU14B, GLU28B, GLU59B, GLU87B, GLY54B, GLY84B, GLY86B, HIS81B, ILE31B, LEU11B, LEU11C, LEU13C, LEU26B, LEU53B, LEU67B, LEU68B, LYS12B, LYS12C, LYS4C, LYS7C, PHE13B, PHE40B, PHE89B, PRO3C, PRO56B, SER37B, SER88B, THR10C, THR15C, THR77B, THR90B, TRP153B, TRP61B, TRP9B, TYR32B, TYR47B, TYR5C, TYR60B, TYR78B, TYR83B, VAL38B, VAL6C, VAL75B, VAL85B
• B-G: ALA140B, ARG59G, ARG60G, ASN150B, ASN39G, ASP53G, GLN107B, GLN156B, GLN25G, GLN34B, GLU138B, GLU162B, GLY141B, GLY146B, GLY38G, GLY41G, GLY47G, HIS27G, ILE148B, ILE34G, ILE36G, LEU114B, LEU158B, LEU37G, LEU44G, LYS105B, LYS139B, LYS29G, LYS35G, LYS46G, MET160B, PHE43G, PRO103B, PRO108B, PRO48G, SER104B, SER118B, SER144B, SER42G, THR106B, THR145B, THR157B, TRP45G, TYR102B, TYR40G, VAL116B, VAL142B, VAL143B, VAL159B
• E-F: ALA14F, ALA58E, ALA73E, ALA74E, ARG29E, ARG55E, ARG71E, ARG72E, ASN62E, ASN82E, ASN9F, ASP57E, ASP76E, CYS15E, CYS30E, CYS79E, GLN10E, GLN64E, GLN70E, GLN8F, GLU14E, GLU28E, GLU59E, GLU87E, GLY54E, GLY84E, GLY86E, HIS81E, LEU11E, LEU11F, LEU13F, LEU26E, LEU53E, LEU67E, LEU68E, LYS12E, LYS12F, LYS4F, LYS7F, PHE13E, PHE40E, PHE89E, PRO3F, PRO56E, SER37E, SER88E, THR10F, THR15F, THR77E, THR90E, TRP153E, TRP61E, TRP9E, TYR32E, TYR47E, TYR5F, TYR60E, TYR78E, TYR83E, VAL38E, VAL6F, VAL75E, VAL85E
• E-H: ALA140E, ARG59H, ASN150E, ASN39H, ASP53H, CYS117E, GLN107E, GLN156E, GLN25H, GLU162E, GLY141E, GLY146E, GLY38H, GLY41H, GLY47H, HIS112E, HIS27H, ILE148E, ILE34H, ILE36H, LEU109E, LEU114E, LEU115E, LEU158E, LEU37H, LEU44H, LYS105E, LYS139E, LYS29H, LYS35H, LYS46H, MET160E, PHE43H, PRO103E, PRO108E, PRO48H, SER104E, SER118E, SER144E, SER42H, THR106E, THR145E, THR157E, TRP45H, TYR102E, TYR40H, VAL116E, VAL142E, VAL143E, VAL159E