3QZW

plasticity of human cd8 binding to peptide-hla-a*2402

• Total interactions analyzed: 45
• Total true interactions: 18
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 129
  • Norm. En. per Res.: -4.2839
• Hub Node: A(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-B	-60.134	-127.915	-364.574	-552.623	129	25	2	13411	5	48	40
A-C	-64.2181	6.0977	-331.786	-389.9064	97	17	6	11359	0	8	8
A-D	-4.6154	-31.279	-19.0007	-54.8951	15	0	0	736	2	6	7
A-G	-39.5854	-33.5574	-120.643	-193.7858	79	6	0	4563	2	18	15
A-H	0.0	-3.5685	-44.7796	-48.3481	43	1	0	1798	0	6	3
B-D	0.0	-38.9576	-79.3025	-118.2601	43	12	0	3363	2	18	24
B-E	-7.3506	0.0	-22.9717	-30.3224	26	1	0	1284	0	8	8
B-G	-7.8791	-14.4089	-39.2286	-61.5165	31	1	0	2200	1	3	3
B-H	0.0	-1.2311	-1.94	-3.1711	6	0	0	94	0	5	1
D-E	-20.6758	-114.6737	-353.671	-489.0204	125	15	2	12814	6	44	38
D-F	-48.4068	5.4425	-320.194	-363.1583	95	12	6	11189	0	8	9
D-I	-26.2445	-45.5585	-112.522	-184.3249	80	12	0	4882	3	19	18
D-J	-10.437	-2.5976	-68.1611	-81.1957	47	4	0	2509	0	6	2
E-H	0.0	5.3528	-39.626	-34.2732	29	1	0	1894	0	15	16
E-I	0.0	-12.2705	-41.1198	-53.3903	32	1	0	2163	1	3	3
E-J	0.0	-2.275	-1.8784	-4.1534	6	0	0	84	0	4	1
G-H	-11.3753	0.0	-274.775	-286.1503	100	12	8	10885	0	0	1
I-J	-13.7977	0.0	-243.98	-257.7777	102	11	9	10304	0	0	1

Interface residues

• A-B: ALA117A, ALA125A, ALA236A, ALA246A, ALA24A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97B, ASN21B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU212A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY207A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS114A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE35B, ILE7B, LEU206A, LEU230A, LEU23B, LEU54B, LEU64B, LEU65B, LEU95A, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET189A, MET97A, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE99A, PRO14B, PRO235A, PRO32B, PRO47A, SER11A, SER11B, SER13A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, SER9A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR85A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA150A, ALA24A, ALA69A, ALA81A, ARG145A, ARG170A, ARG1C, ARG35A, ARG6A, ARG79A, ARG83A, ASN174A, ASN77A, ASP166A, ASP74A, CYS101A, CYS164A, CYS9C, GLN115A, GLN155A, GLN156A, GLN72A, GLN96A, GLU55A, GLU58A, GLU62A, GLU63A, GLU76A, GLY100A, GLY162A, GLY167A, GLY26A, GLY65A, GLY7C, HIS114A, HIS151A, HIS70A, ILE124A, ILE142A, ILE23A, ILE52A, ILE80A, LEU126A, LEU160A, LEU168A, LEU4C, LEU78A, LEU82A, LEU95A, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET5A, MET97A, MET98A, PHE10C, PHE22A, PHE33A, PHE36A, PHE6C, PHE8A, PHE99A, PRO3C, SER71A, SER9A, THR10A, THR143A, THR163A, THR5C, THR64A, THR73A, THR94A, TRP133A, TRP147A, TRP8C, TYR113A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR2C, TYR59A, TYR7A, TYR84A, TYR85A, VAL152A, VAL165A, VAL25A, VAL28A, VAL34A, VAL67A
• A-D: ALA199D, ARG14A, ARG17A, ASP196D, ASP39A, GLU198D, GLU19A, GLY16A, GLY18A, HIS192D, HIS197D, ILE194D, PRO193D, SER195D, SER251D
• A-G: ALA117A, ALA125A, ALA135A, ALA136A, ALA245A, ALA246A, ALA96G, ARG111A, ARG4G, ARG72G, ASN28G, ASN55G, ASN99G, ASP122A, ASP137A, ASP223A, ASP227A, ASP75G, ASP9G, GLN115A, GLN141A, GLN218A, GLN224A, GLN226A, GLN23G, GLN262A, GLN54G, GLU128A, GLU212A, GLU222A, GLU229A, GLU232A, GLY221A, GLY32G, GLY74G, ILE101G, ILE124A, ILE213A, LEU215A, LEU230A, LEU25G, LEU73G, LEU8G, LEU97G, LYS121A, LYS127A, LYS144A, LYS21G, LYS243A, LYS58G, MET102G, MET98A, PHE3G, PRO29G, PRO7G, SER100G, SER1G, SER27G, SER31G, SER53G, SER6G, SER95G, SER98G, THR134A, THR214A, THR216A, THR225A, THR228A, THR233A, THR30G, THR76G, TRP217A, TRP244A, TYR113A, TYR116A, TYR123A, TYR51G, VAL231A, VAL5G
• A-H: ALA96H, ARG219A, ARG256A, ASN28H, ASN55H, ASN99H, ASP220A, ASP223A, ASP227A, CYS33H, GLN224A, GLN226A, GLN54H, GLU198A, GLU222A, GLU229A, GLY32H, HIS197A, ILE101H, ILE194A, LEU36H, LEU50H, LEU52H, LEU97H, LYS56H, LYS58H, MET102H, PHE48H, PRO250A, SER100H, SER31H, SER34H, SER53H, SER95H, SER98H, THR225A, THR228A, THR30H, TYR257A, TYR51H, VAL247A, VAL248A, VAL249A
• B-D: ALA199D, ARG256D, ARG273D, ARG45B, ARG81B, ASN83B, ASP34B, ASP38B, GLN255D, GLN89B, GLU253D, GLU254D, GLU36B, GLU44B, GLU47B, GLY252D, GLY43B, HIS188D, HIS191D, HIS192D, HIS84B, ILE46B, ILE92B, LEU201D, LEU206D, LEU272D, LEU40B, LEU87B, LYS186D, MET189D, PRO193D, PRO90B, SER88B, THR187D, THR190D, THR258D, THR271D, TRP204D, TRP274D, TYR257D, VAL37B, VAL82B, VAL85B
• B-E: ALA15E, ARG97E, ASN17E, ASN21E, ASP98E, GLN2B, GLN89B, GLU16E, GLU74E, HIS13E, HIS84B, ILE1B, LEU87B, LYS75E, LYS91B, MET0B, PRO14E, PRO72E, PRO90B, SER11E, SER88B, THR4B, THR73E, THR86B, TRP95E, VAL85B
• B-G: ARG3B, ARG4G, ARG72G, ASN28G, ASN99G, ASP59B, ASP75G, GLN23G, GLN2G, GLN8B, GLY29B, GLY74G, ILE1B, LEU25G, LEU26G, LYS58B, LYS6B, PHE3G, PRO29G, SER1G, SER27G, SER28B, SER57B, SER61B, SER98G, THR76G, TRP60B, TYR103G, TYR26B, TYR63B, VAL24G
• B-H: ARG3B, GLN2B, GLU61H, LYS6B, THR4B, THR86B
• D-E: ALA117D, ALA125D, ALA236D, ALA246D, ALA24D, ALA40D, ARG12E, ARG14D, ARG17D, ARG202D, ARG21D, ARG234D, ARG35D, ARG3E, ARG48D, ARG6D, ARG97E, ASN24E, ASP119D, ASP122D, ASP238D, ASP34E, ASP37D, ASP53E, ASP59E, ASP96E, ASP98E, CYS25E, GLN115D, GLN242D, GLN2E, GLN32D, GLN87D, GLN8E, GLN96D, GLU212D, GLU229D, GLU232D, GLU46D, GLU50E, GLY120D, GLY207D, GLY237D, GLY239D, GLY26D, GLY29E, GLY91D, HIS114D, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS51E, HIS93D, ILE124D, ILE1E, ILE23D, ILE35E, ILE7E, LEU206D, LEU230D, LEU54E, LEU64E, LEU65E, LEU95D, LYS121D, LYS186D, LYS243D, LYS58E, LYS6E, MET0E, MET189D, MET97D, MET98D, MET99E, PHE22D, PHE22E, PHE241D, PHE30E, PHE36D, PHE56E, PHE62E, PHE8D, PHE99D, PRO14E, PRO235D, PRO32E, SER11D, SER11E, SER13D, SER28E, SER33E, SER52E, SER55E, SER57E, SER61E, SER92D, SER9D, THR10D, THR190D, THR200D, THR233D, THR240D, THR94D, TRP204D, TRP244D, TRP60E, TRP95E, TYR10E, TYR116D, TYR118D, TYR123D, TYR26E, TYR27D, TYR63E, TYR66E, TYR67E, TYR7D, VAL12D, VAL231D, VAL25D, VAL27E, VAL34D, VAL9E
• D-F: ALA117D, ALA139D, ALA140D, ALA150D, ALA24D, ALA69D, ALA81D, ARG145D, ARG170D, ARG1F, ARG35D, ARG6D, ARG79D, ASN174D, ASN77D, ASP166D, ASP74D, CYS101D, CYS164D, CYS9F, GLN115D, GLN155D, GLN156D, GLN72D, GLN96D, GLU55D, GLU58D, GLU62D, GLU63D, GLU76D, GLY100D, GLY167D, GLY26D, GLY56D, GLY65D, GLY7F, HIS114D, HIS70D, ILE124D, ILE142D, ILE23D, ILE52D, ILE80D, LEU126D, LEU160D, LEU168D, LEU4F, LEU78D, LEU82D, LEU95D, LYS144D, LYS146D, LYS66D, LYS68D, MET45D, MET5D, MET97D, MET98D, PHE10F, PHE22D, PHE33D, PHE36D, PHE6F, PHE8D, PHE99D, PRO3F, SER71D, SER9D, THR10D, THR143D, THR163D, THR5F, THR64D, THR73D, TRP133D, TRP147D, TRP60D, TRP8F, TYR113D, TYR116D, TYR118D, TYR123D, TYR159D, TYR171D, TYR2F, TYR59D, TYR7D, TYR84D, TYR85D, VAL152D, VAL165D, VAL25D, VAL28D, VAL34D, VAL67D
• D-I: ALA117D, ALA125D, ALA136D, ALA245D, ALA246D, ALA96I, ARG111D, ARG4I, ARG72I, ASN28I, ASN55I, ASN99I, ASP122D, ASP223D, ASP227D, ASP75I, ASP9I, GLN115D, GLN218D, GLN224D, GLN226D, GLN23I, GLN262D, GLN54I, GLU128D, GLU212D, GLU222D, GLU229D, GLU232D, GLY120D, GLY221D, GLY32I, GLY74I, HIS260D, HIS263D, ILE101I, ILE124D, ILE213D, LEU215D, LEU230D, LEU25I, LEU26I, LEU73I, LEU8I, LEU97I, LYS121D, LYS127D, LYS21I, LYS243D, LYS58I, MET102I, MET98D, PHE3I, PRO269D, PRO29I, PRO7I, SER100I, SER1I, SER27I, SER31I, SER34I, SER53I, SER6I, SER98I, THR134D, THR214D, THR216D, THR225D, THR228D, THR233D, THR30I, THR76I, TRP217D, TRP244D, TYR113D, TYR116D, TYR123D, TYR51I, VAL231D, VAL261D
• D-J: ALA96J, ARG219D, ARG256D, ASN28J, ASN55J, ASN99J, ASP220D, ASP223D, ASP227D, CYS33J, GLN224D, GLN226D, GLN54J, GLU198D, GLU222D, GLU229D, GLY221D, GLY32J, HIS197D, ILE101J, ILE194D, LEU36J, LEU50J, LEU52J, LEU97J, LYS56J, LYS58J, MET102J, PHE48J, PRO250D, PRO29J, SER100J, SER31J, SER34J, SER53J, SER95J, SER98J, THR200D, THR225D, THR228D, THR30J, TRP35J, TYR257D, TYR51J, VAL247D, VAL248D, VAL249D
• E-H: ALA59H, ALA60H, ARG67H, ARG85H, ASN17E, ASN21E, ASP64H, ASP76E, ASP83H, GLN66H, GLU16E, GLU61H, GLU69E, GLU87H, GLY18E, GLY62H, HIS13E, LEU63H, LYS19E, LYS41E, PHE22E, PHE68H, PHE70E, PRO72E, SER20E, THR65H, THR71E, THR73E, TYR78E
• E-I: ARG3E, ARG4I, ARG72I, ASN28I, ASN99I, ASP59E, ASP75I, GLN23I, GLN2I, GLN8E, GLY29E, GLY74I, ILE1E, LEU25I, LEU26I, LYS58E, LYS6E, PHE3I, PHE77I, PRO29I, SER1I, SER27I, SER28E, SER57E, SER61E, SER98I, THR76I, TRP60E, TYR103I, TYR26E, TYR63E, VAL24I
• E-J: ARG3E, GLN2E, GLU61J, GLY62J, LYS6E, THR4E
• G-H: ALA42G, ALA42H, ALA43G, ALA43H, ALA44G, ALA44H, ALA59G, ALA59H, ALA60G, ALA60H, ALA96G, ALA96H, ARG40G, ARG40H, ASN55G, ASN55H, ASN99G, ASN99H, CYS33H, CYS94G, CYS94H, GLN2H, GLN38G, GLN38H, GLU61G, GLU61H, GLY32G, GLY41G, GLY41H, HIS106G, HIS106H, ILE101G, ILE101H, LEU36G, LEU36H, LEU49G, LEU49H, LEU50G, LEU50H, LEU52G, LEU52H, LEU63G, LEU63H, LEU97G, LEU97H, LYS56G, LYS56H, LYS58G, LYS58H, MET102G, MET102H, PHE104G, PHE104H, PHE107G, PHE107H, PHE111G, PHE111H, PHE37G, PHE37H, PHE48G, PHE48H, PHE93G, PHE93H, PRO39G, PRO39H, PRO46G, PRO46H, PRO57G, PRO57H, SER100G, SER100H, SER105G, SER105H, SER1G, SER31G, SER34G, SER34H, SER45G, SER45H, SER53G, SER53H, SER95G, SER95H, SER98G, SER98H, THR47G, THR47H, TRP35G, TRP35H, TYR103G, TYR103H, TYR51G, TYR51H, TYR91G, TYR91H, TYR92G, TYR92H, VAL108G, VAL108H, VAL5G
• I-J: ALA42I, ALA42J, ALA43I, ALA43J, ALA44I, ALA44J, ALA59I, ALA59J, ALA60I, ALA60J, ALA96I, ALA96J, ARG40I, ARG40J, ASN55I, ASN99I, ASN99J, CYS33I, CYS33J, CYS94I, CYS94J, GLN2J, GLN38I, GLN38J, GLU61I, GLU61J, GLY32I, GLY32J, GLY41I, GLY41J, HIS106I, HIS106J, ILE101I, ILE101J, LEU36I, LEU36J, LEU49I, LEU49J, LEU50I, LEU50J, LEU52I, LEU52J, LEU63I, LEU63J, LEU97I, LEU97J, LYS56I, LYS58I, LYS58J, MET102I, MET102J, PHE104I, PHE104J, PHE107I, PHE107J, PHE111I, PHE111J, PHE37I, PHE37J, PHE3I, PHE48I, PHE48J, PHE93I, PHE93J, PRO109I, PRO109J, PRO39I, PRO39J, PRO46I, PRO46J, PRO57I, SER100I, SER100J, SER105I, SER105J, SER1I, SER1J, SER31I, SER31J, SER34I, SER34J, SER45I, SER45J, SER53I, SER53J, SER95I, SER95J, SER98I, SER98J, THR47I, THR47J, TRP35I, TRP35J, TYR103I, TYR103J, TYR51I, TYR51J, TYR91I, TYR91J, TYR92J, VAL108J, VAL5J