1Q94

structures of hla-a*1101 in complex with immunodominant nonamer and decamer hiv-1 epitopes clearly reveal the presence of a middle anchor residue

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 129
  • Norm. En. per Res.: -4.0928
• Hub Node: A(4)

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	-64.0934	-93.5611	-370.321	-527.9755	129	28	2	13669	6	46	39
A-C	-51.7707	-25.6836	-250.436	-327.8903	91	20	4	9883	2	7	8
A-D	0.0	6.6907	-95.3585	-88.6678	69	12	7	5070	0	19	20
A-F	0.0	0.0	-11.5564	-11.5564	19	0	0	801	0	1	2
C-D	0.0	0.0	-10.8031	-10.8031	20	0	0	646	0	1	2
C-F	0.0	0.0	-5.7648	-5.7648	6	0	0	246	0	0	1
D-E	-44.4462	-111.8938	-351.321	-507.6611	126	18	2	12983	5	44	37
D-F	-44.6507	-27.0286	-248.442	-320.1214	92	31	4	9822	2	7	8

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ARG111A, ARG114A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97B, ASN21B, ASN24B, ASN86A, ASP116A, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS203A, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY207A, GLY237A, GLY239A, GLY26A, GLY29B, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE7B, ILE95A, ILE97A, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET189A, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PRO14B, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR113A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR85A, TYR99A, TYR9A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA149A, ALA150A, ALA152A, ALA153A, ALA158A, ALA1C, ALA24A, ALA69A, ARG114A, ARG145A, ARG157A, ARG163A, ARG170A, ARG65A, ARG6A, ARG75A, ASN66A, ASP116A, ASP74A, ASP77A, CYS101A, CYS164A, GLN115A, GLN155A, GLN156A, GLN4C, GLN62A, GLN70A, GLN72A, GLN96A, GLU148A, GLU154A, GLU166A, GLU55A, GLU63A, GLY100A, GLY26A, HIS151A, ILE124A, ILE142A, ILE2C, ILE52A, ILE95A, ILE97A, LEU160A, LEU168A, LEU78A, LEU81A, LYS144A, LYS146A, LYS68A, LYS9C, MET45A, MET5A, MET7C, PHE22A, PHE33A, PHE36A, PHE3C, PHE8A, SER11A, SER5C, SER6C, SER71A, THR143A, THR64A, THR73A, THR80A, THR8C, TRP133A, TRP147A, TRP167A, TYR118A, TYR123A, TYR159A, TYR171A, TYR27A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, TYR9A, VAL165A, VAL25A, VAL34A, VAL67A, VAL76A
• A-D: ALA139A, ALA139D, ALA149A, ALA149D, ALA150A, ALA150D, ALA152A, ALA152D, ALA69A, ALA69D, ARG145A, ARG145D, ARG65D, ARG75A, ARG75D, ARG82A, ARG82D, ASN86A, ASN86D, ASP74A, ASP74D, ASP77A, ASP77D, GLN141A, GLN141D, GLN155A, GLN155D, GLN72A, GLN72D, GLU148A, GLU148D, GLU154D, GLU19A, GLU19D, GLY16A, GLY18A, GLY79A, GLY83A, GLY83D, HIS151A, HIS151D, ILE142A, ILE142D, LEU81A, LEU81D, LYS144A, LYS146A, LYS146D, LYS68A, LYS68D, MET138A, MET138D, PRO20A, PRO20D, SER71A, SER71D, THR143A, THR143D, THR73A, THR73D, THR80A, THR80D, TRP147A, TRP147D, TYR123D, TYR84A, TYR84D, VAL76A, VAL76D
• A-F: ARG82A, ASP77A, GLN4F, GLN72A, GLU89A, GLY79A, GLY83A, ILE142A, LEU81A, LYS146A, LYS9F, MET7F, SER5F, SER6F, THR73A, THR80A, THR8F, TYR84A, VAL76A
• C-D: ALA150D, ARG75D, ARG82D, ASP77D, GLN4C, GLN72D, GLU89D, GLY79D, GLY83D, ILE142D, LYS146D, LYS9C, MET7C, SER5C, SER6C, THR73D, THR80D, THR8C, TYR84D, VAL76D
• C-F: LYS9C, LYS9F, MET7C, MET7F, THR8C, THR8F
• D-E: ALA117D, ALA125D, ALA15E, ALA236D, ALA246D, ALA24D, ARG114D, ARG12E, ARG14D, ARG17D, ARG202D, ARG21D, ARG234D, ARG35D, ARG3E, ARG48D, ARG6D, ARG97E, ASN24E, ASP116D, ASP119D, ASP122D, ASP137D, ASP238D, ASP30D, ASP34E, ASP37D, ASP53E, ASP59E, ASP96E, ASP98E, CYS25E, GLN115D, GLN242D, GLN2E, GLN32D, GLN87D, GLN8E, GLN96D, GLU229D, GLU232D, GLU46D, GLU50E, GLY120D, GLY207D, GLY237D, GLY239D, GLY26D, GLY29E, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS51E, HIS93D, ILE124D, ILE1E, ILE23D, ILE35E, ILE7E, ILE95D, ILE97D, LEU206D, LEU230D, LEU54E, LEU64E, LEU65E, LYS121D, LYS186D, LYS243D, LYS58E, LYS6E, MET0E, MET98D, MET99E, PHE22D, PHE22E, PHE241D, PHE30E, PHE36D, PHE56E, PHE62E, PHE8D, PRO14E, PRO235D, PRO32E, SER11D, SER11E, SER13D, SER28E, SER33E, SER52E, SER55E, SER57E, SER61E, SER92D, THR10D, THR190D, THR200D, THR233D, THR240D, THR94D, TRP204D, TRP244D, TRP60E, TRP95E, TYR10E, TYR113D, TYR118D, TYR123D, TYR26E, TYR27D, TYR63E, TYR66E, TYR67E, TYR7D, TYR85D, TYR99D, TYR9D, VAL12D, VAL231D, VAL25D, VAL27E, VAL34D, VAL9E
• D-F: ALA117D, ALA139D, ALA140D, ALA149D, ALA150D, ALA152D, ALA153D, ALA158D, ALA1F, ALA24D, ALA69D, ARG114D, ARG157D, ARG163D, ARG170D, ARG65D, ARG6D, ARG75D, ASN66D, ASP116D, ASP74D, ASP77D, CYS101D, CYS164D, GLN115D, GLN155D, GLN156D, GLN4F, GLN62D, GLN70D, GLN72D, GLN96D, GLU148D, GLU154D, GLU166D, GLU55D, GLU63D, GLY100D, GLY26D, HIS151D, ILE124D, ILE142D, ILE2F, ILE52D, ILE95D, ILE97D, LEU160D, LEU168D, LEU78D, LEU81D, LYS144D, LYS146D, LYS68D, LYS9F, MET45D, MET5D, MET7F, MET98D, PHE22D, PHE33D, PHE36D, PHE3F, PHE8D, SER11D, SER5F, SER6F, SER71D, THR143D, THR64D, THR73D, THR80D, THR8F, TRP133D, TRP147D, TRP167D, TRP51D, TYR118D, TYR123D, TYR159D, TYR171D, TYR59D, TYR7D, TYR84D, TYR85D, TYR99D, TYR9D, VAL165D, VAL25D, VAL28D, VAL34D, VAL67D, VAL76D