3CII

structure of nkg2a/cd94 bound to hla-e

• Total interactions analyzed: 45
• Total true interactions: 24
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 134
  • Norm. En. per Res.: -4.3163
• Hub Node: A(9)

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	-48.5079	-107.985	-394.829	-551.3219	131	12	2	13661	5	47	36
A-C	-43.1582	-16.7867	-283.326	-343.2709	87	20	5	10374	2	7	8
A-D	-10.9202	18.8432	-158.553	-150.63	93	9	4	7721	0	31	17
A-E	0.0	10.5164	-6.8705	3.646	25	0	0	729	1	11	7
A-F	0.0	0.0	-0.0253	-0.0253	2	0	0	5	0	0	0
A-G	-35.011	21.9451	-107.555	-120.621	63	7	0	4747	1	26	21
A-H	-11.0826	-35.7876	-85.0366	-131.9068	55	10	0	4109	1	22	22
A-I	0.0	0.0	-12.6477	-12.6477	21	0	0	704	0	4	5
A-J	0.0	0.3408	-0.0127	0.3281	4	0	0	15	0	3	3
B-D	0.0	9.3102	-6.5819	2.7283	25	0	0	689	1	11	8
B-E	0.0	11.5326	-55.7481	-44.2155	34	8	1	2756	0	6	5
C-D	0.0	0.0	-0.0367	-0.0367	4	0	0	7	0	0	0
C-G	-16.1711	0.0	-38.6975	-54.8686	17	4	0	1389	0	0	1
C-H	0.0	0.0	-10.222	-10.222	10	1	0	556	0	0	2
D-E	-66.2236	-111.8608	-400.301	-578.3854	134	17	2	13878	5	46	39
D-F	-24.8983	-16.263	-289.124	-330.2853	88	17	5	10334	2	7	8
D-G	0.0	0.0	-24.6373	-24.6373	25	0	0	849	0	4	6
D-H	0.0	1.5983	-0.4979	1.1004	4	0	0	112	0	5	3
D-I	-21.9172	11.1353	-96.559	-107.3409	68	6	1	4630	2	23	19
D-J	-7.4623	-29.5464	-50.4763	-87.485	54	2	0	2717	0	20	19
F-I	0.0	0.0	-45.4224	-45.4224	19	0	0	1449	0	0	0
F-J	0.0	0.0	-6.8033	-6.8033	10	1	0	382	0	0	2
G-H	-24.313	-28.9233	-145.835	-199.0713	72	6	7	6952	2	15	16
I-J	-22.0484	-24.5524	-153.677	-200.2778	70	11	7	7078	0	15	15

Interface residues

• A-B: ALA117A, ALA15B, ALA236A, ALA246A, ALA40A, ARG111A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG97B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU102A, GLU114A, GLU229A, GLU232A, GLU50B, GLY100A, GLY120A, GLY207A, GLY237A, GLY239A, GLY29B, GLY91A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, HIS99A, HIS9A, ILE1B, ILE23A, ILE7B, LEU124A, LEU206A, LEU230A, LEU23B, LEU54B, LEU64B, LEU65B, LEU95A, LYS121A, LYS186A, LYS243A, LYS58B, LYS6A, LYS6B, MET0B, MET98A, MET99B, PHE116A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PRO14B, PRO193A, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER24A, SER28B, SER33B, SER4A, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR125A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TRP97A, TYR10B, TYR113A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR85A, VAL12A, VAL136A, VAL231A, VAL25A, VAL27B, VAL34A, VAL46A, VAL9B
• A-C: ALA117A, ALA140A, ALA150A, ALA153A, ALA158A, ALA3C, ALA67A, ALA71A, ARG5C, ARG62A, ARG65A, ARG68A, ARG75A, ARG79A, ASN148A, ASN77A, ASP69A, CYS164A, GLN115A, GLN156A, GLN72A, GLN96A, GLU114A, GLU144A, GLU152A, GLU154A, GLU166A, GLU63A, GLY26A, HIS155A, HIS99A, HIS9A, ILE142A, ILE73A, LEU124A, LEU126A, LEU160A, LEU168A, LEU5A, LEU78A, LEU7C, LEU81A, LEU95A, LEU9C, LYS146A, LYS170A, MET2C, MET45A, MET52A, PHE116A, PHE22A, PHE33A, PHE36A, PHE74A, PHE8A, PHE8C, PRO4C, SER143A, SER147A, SER151A, SER24A, SER66A, THR125A, THR134A, THR163A, THR64A, THR6C, THR70A, THR80A, TRP133A, TRP167A, TRP60A, TRP97A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, VAL165A, VAL1C, VAL25A, VAL28A, VAL34A, VAL76A
• A-D: ALA135A, ALA135D, ALA139A, ALA139D, ALA140A, ALA140D, ALA150A, ALA150D, ALA245A, ALA245D, ALA246A, ALA246D, ARG202A, ARG202D, ARG234A, ARG234D, ASN86A, ASN86D, ASP137A, ASP137D, ASP149A, ASP149D, ASP227A, ASP227D, GLN141A, GLN141D, GLN145A, GLN145D, GLN218A, GLN218D, GLN226A, GLN226D, GLU144A, GLU144D, GLU212A, GLU212D, GLU222A, GLU222D, GLU229A, GLU229D, GLU232A, GLU232D, GLY223A, GLY223D, GLY83A, GLY83D, HIS224A, HIS224D, HIS260A, HIS260D, ILE142A, ILE142D, ILE213A, ILE213D, LEU215A, LEU215D, LEU230A, LEU230D, LYS146A, LYS146D, LYS243A, LYS243D, SER143A, SER143D, SER147A, SER147D, THR138A, THR138D, THR214A, THR214D, THR216A, THR216D, THR225A, THR225D, THR228A, THR228D, THR233A, THR233D, THR80A, THR80D, TRP217A, TRP217D, TRP244A, TRP244D, TYR84A, TYR84D, TYR85A, TYR85D, VAL231A, VAL231D, VAL247A, VAL247D, VAL76A
• A-E: ALA139A, ARG3E, ASN86A, ASP119A, ASP122A, ASP137A, ASP59E, GLN87A, GLN8E, GLY120A, GLY29E, ILE1E, LYS121A, LYS58E, LYS6E, LYS91E, MET99E, SER28E, SER61E, SER88A, THR138A, THR4E, TYR26E, TYR85A, VAL136A
• A-F: LEU9F, THR225A
• A-G: ALA150A, ALA154G, ALA161G, ALA71A, ARG171G, ARG62A, ARG65A, ARG68A, ARG75A, ARG79A, ARG82A, ASN148G, ASN151G, ASN156G, ASN158G, ASN160G, ASN170G, ASN77A, ASP163G, ASP168G, ASP61A, ASP69A, CYS152G, GLN112G, GLN113G, GLN156A, GLN72A, GLN79G, GLU152A, GLU164G, GLU19A, GLU78G, GLY159G, GLY18A, HIS155A, ILE153G, ILE73A, LEU162G, LYS146A, LYS169G, LYS80G, PHE114G, PHE147G, PHE74A, PRO142G, PRO20A, PRO43A, SER109G, SER110G, SER111G, SER143G, SER165G, SER66A, SER76G, SER77G, THR146G, THR64A, THR70A, THR80A, TRP116G, TRP97A, TYR115G, VAL76A
• A-H: ALA150A, ALA153A, ALA158A, ALA219H, ARG131A, ARG137H, ARG138H, ARG157A, ARG215H, ARG62A, ARG65A, ASN148A, ASN214H, ASP149A, ASP162A, CYS221H, GLN156A, GLN212H, GLN220H, GLU136H, GLU152A, GLU154A, GLU161A, GLU166A, GLY222H, HIS155A, ILE168H, ILE225H, ILE226H, LEU160A, LEU206H, LEU211H, LYS135H, LYS164H, LYS170A, LYS199H, LYS217H, PRO171H, SER132A, SER147A, SER151A, SER167H, SER170H, SER172H, SER173H, SER218H, SER223H, SER224H, THR163A, TRP133A, TRP167A, TRP174H, TYR159A, VAL210H, VAL213H
• A-I: ASN158I, ASN160I, ASP103I, ASP106I, ASP196A, ASP227A, GLN138I, GLN219A, GLN226A, GLU198A, GLY159I, HIS197A, HIS224A, PHE141I, PRO142I, PRO250A, SER109I, SER195A, THR102I, TYR139I, VAL248A
• A-J: GLU136J, GLU222A, HIS224A, LYS135J
• B-D: ALA139D, ARG3B, ASN86D, ASP119D, ASP122D, ASP137D, ASP59B, GLN87D, GLN8B, GLY120D, GLY29B, ILE1B, LYS121D, LYS58B, LYS6B, LYS91B, MET99B, SER28B, SER61B, SER88D, THR138D, THR4B, TYR26B, TYR85D, VAL136D
• B-E: ARG3B, ARG3E, ASP59B, ASP59E, GLN2B, GLN2E, GLY29B, GLY29E, HIS31B, HIS31E, ILE1B, ILE1E, LEU87B, LEU87E, LYS6B, LYS6E, MET0B, MET0E, PHE30B, PHE30E, PRO32B, PRO32E, PRO5B, PRO5E, SER61B, SER61E, THR4B, THR4E, THR86B, THR86E, TRP60B, TRP60E, VAL85B, VAL85E
• C-D: GLN226D, LEU9C, PHE8C, THR225D
• C-G: ARG5C, ASN156G, ASN158G, ASN160G, GLN112G, GLN113G, LEU162G, LEU7C, LEU9C, PHE114G, PHE8C, PRO157G, PRO4C, SER109G, SER110G, SER111G, THR6C
• C-H: ARG5C, GLN212H, ILE168H, ILE169H, PRO171H, PRO4C, SER167H, SER170H, SER172H, VAL213H
• D-E: ALA117D, ALA15E, ALA236D, ALA246D, ALA40D, ARG111D, ARG12E, ARG14D, ARG17D, ARG202D, ARG21D, ARG234D, ARG35D, ARG3E, ARG48D, ARG97E, ASN24E, ASP119D, ASP122D, ASP238D, ASP34E, ASP37D, ASP53E, ASP59E, ASP96E, ASP98E, CYS25E, GLN115D, GLN242D, GLN2E, GLN32D, GLN87D, GLN8E, GLN96D, GLU102D, GLU114D, GLU229D, GLU232D, GLU50E, GLY100D, GLY120D, GLY207D, GLY237D, GLY239D, GLY26D, GLY29E, GLY91D, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS51E, HIS93D, HIS99D, HIS9D, ILE1E, ILE23D, ILE7E, LEU124D, LEU206D, LEU230D, LEU23E, LEU54E, LEU64E, LEU65E, LEU95D, LYS121D, LYS186D, LYS243D, LYS58E, LYS6D, LYS6E, MET0E, MET98D, MET99E, PHE116D, PHE22D, PHE22E, PHE241D, PHE30E, PHE36D, PHE56E, PHE62E, PHE8D, PRO14E, PRO193D, PRO235D, PRO32E, SER11D, SER11E, SER13D, SER24D, SER28E, SER33E, SER4D, SER52E, SER55E, SER57E, SER61E, SER88D, SER92D, THR10D, THR125D, THR190D, THR200D, THR233D, THR240D, THR94D, TRP204D, TRP244D, TRP60E, TRP95E, TRP97D, TYR10E, TYR113D, TYR118D, TYR123D, TYR26E, TYR27D, TYR63E, TYR66E, TYR67E, TYR7D, TYR85D, VAL12D, VAL136D, VAL231D, VAL25D, VAL27E, VAL34D, VAL46D, VAL85E, VAL9E
• D-F: ALA117D, ALA140D, ALA150D, ALA153D, ALA158D, ALA3F, ALA67D, ALA71D, ARG5F, ARG62D, ARG65D, ARG68D, ARG75D, ARG79D, ASN148D, ASN77D, ASP69D, CYS164D, GLN115D, GLN156D, GLN72D, GLN96D, GLU114D, GLU144D, GLU152D, GLU154D, GLU166D, GLU63D, GLY100D, GLY26D, HIS155D, HIS99D, HIS9D, ILE142D, ILE73D, LEU124D, LEU126D, LEU160D, LEU168D, LEU5D, LEU78D, LEU7F, LEU81D, LEU95D, LEU9F, LYS146D, LYS170D, LYS6D, MET2F, MET45D, MET52D, PHE116D, PHE22D, PHE33D, PHE36D, PHE74D, PHE8D, PHE8F, PRO4F, SER143D, SER147D, SER151D, SER24D, SER66D, THR125D, THR134D, THR163D, THR64D, THR6F, THR70D, THR80D, TRP133D, TRP167D, TRP97D, TYR118D, TYR123D, TYR159D, TYR171D, TYR59D, TYR7D, TYR84D, TYR85D, VAL165D, VAL1F, VAL25D, VAL28D, VAL34D, VAL76D
• D-G: ALA199D, ARG256D, ASN158G, ASN160G, ASP103G, ASP106G, ASP196D, ASP227D, GLN138G, GLN219D, GLN226D, GLU198D, GLY159G, HIS197D, HIS224D, ILE194D, PRO142G, PRO157G, PRO250D, SER109G, SER195D, SER251D, THR102G, TYR139G, VAL248D
• D-H: GLU136H, GLU222D, HIS224D, LYS135H
• D-I: ALA150D, ALA154I, ALA161I, ALA71D, ARG171I, ARG17D, ARG62D, ARG65D, ARG68D, ARG75D, ARG79D, ARG82D, ASN148I, ASN151I, ASN156I, ASN158I, ASN160I, ASN170I, ASN77D, ASP163I, ASP168I, ASP61D, ASP69D, CYS152I, GLN112I, GLN113I, GLN156D, GLN72D, GLN79I, GLU145I, GLU152D, GLU164I, GLU19D, GLU78I, GLU89D, GLY159I, GLY18D, HIS155D, ILE153I, ILE73D, LEU162I, LEU78D, LYS146D, LYS169I, PHE114I, PHE144I, PHE147I, PHE74D, PRO142I, PRO20D, PRO43D, SER109I, SER110I, SER111I, SER143I, SER147D, SER151D, SER165I, SER66D, SER76I, SER77I, THR146I, THR64D, THR70D, THR80D, TRP116I, TYR115I, VAL76D
• D-J: ALA150D, ALA153D, ALA158D, ALA204J, ALA219J, ARG108D, ARG131D, ARG137J, ARG138J, ARG157D, ARG215J, ARG62D, ARG65D, ASN148D, ASN214J, ASP149D, ASP162D, GLN156D, GLN212J, GLN220J, GLU136J, GLU152D, GLU154D, GLU161D, GLU166D, GLY222J, HIS155D, ILE168J, ILE225J, ILE226J, LEU160D, LEU206J, LEU211J, LYS135J, LYS164J, LYS170D, LYS199J, LYS217J, PRO171J, SER132D, SER151D, SER167J, SER170J, SER172J, SER173J, SER218J, SER223J, SER224J, THR163D, TRP167D, TRP174J, TYR159D, VAL210J, VAL213J
• F-I: ARG5F, ASN156I, ASN158I, ASN160I, GLN112I, GLN113I, GLY159I, LEU162I, LEU7F, LEU9F, PHE114I, PHE8F, PRO157I, PRO4F, SER109I, SER110I, SER111I, THR6F, TYR155I
• F-J: ARG5F, GLN212J, ILE168J, ILE169J, PRO171J, PRO4F, SER167J, SER170J, SER172J, VAL213J
• G-H: ALA113H, ARG114H, ARG171G, ARG69G, ASN128H, ASN71G, ASP103G, ASP106G, CYS116H, CYS119H, CYS130H, CYS59G, CYS61G, CYS70G, CYS72G, GLN112G, GLN113G, GLN62G, GLN79G, GLU121H, GLU122H, GLU161H, GLU162H, GLU63G, GLU78G, GLY117H, GLY134H, GLY67G, HIS115H, HIS118H, HIS228H, ILE124H, ILE133H, ILE168H, ILE169H, ILE173G, ILE226H, ILE75G, LEU105G, LEU166H, LEU178G, LYS135H, LYS164H, LYS64G, MET108G, PHE107G, PHE165H, PHE74G, PRO120H, PRO157G, PRO171H, SER109G, SER110G, SER111G, SER127H, SER167H, SER170H, SER172H, SER60G, SER76G, SER77G, THR125H, TRP123H, TRP65G, TYR115G, TYR126H, TYR131H, TYR132H, TYR68G, TYR73G, VAL213H, VAL66G
• I-J: ALA113J, ARG114J, ARG171I, ARG69I, ASN128J, ASN71I, ASP103I, ASP106I, CYS116J, CYS119J, CYS130J, CYS59I, CYS61I, CYS70I, CYS72I, GLN100I, GLN112I, GLN113I, GLN62I, GLU121J, GLU122J, GLU161J, GLU63I, GLU78I, GLY117J, GLY134J, GLY67I, HIS115J, HIS118J, HIS228J, ILE124J, ILE133J, ILE168J, ILE169J, ILE179I, ILE226J, ILE75I, LEU105I, LEU166J, LEU178I, LYS135J, LYS164J, LYS64I, MET108I, PHE107I, PHE165J, PHE74I, PRO120J, PRO157I, PRO171J, SER109I, SER110I, SER111I, SER127J, SER167J, SER170J, SER172J, SER60I, SER76I, SER77I, THR125J, TRP123J, TRP65I, TYR115I, TYR126J, TYR131J, TYR132J, TYR68I, TYR73I, VAL66I