1S7X

crystal structures of the murine class i major histocompatibility complex h-2db in complex with lcmv- derived gp33 index peptide and three of its escape variants

• Total interactions analyzed: 66
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 84
  • Norm. En. per Res.: -5.1447
• 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	-59.7936	-65.8214	-346.066	-471.681	120	14	1	11875	4	40	36
A-C	-82.6971	-7.1251	-342.336	-432.1582	84	18	7	10833	1	8	10
A-J	0.0	-3.9288	-10.4804	-14.4092	12	0	0	509	0	14	6
A-K	0.0	-14.0476	-74.7656	-88.8132	50	0	0	3548	0	27	26
C-K	0.0	0.0	-25.7765	-25.7765	17	1	0	964	0	0	0
D-E	-70.7077	-67.714	-329.641	-468.0628	120	18	1	12004	4	39	34
D-F	-90.9976	-8.6063	-333.944	-433.5479	86	19	7	10855	1	8	10
D-J	0.0	0.0	-0.5895	-0.5895	10	0	0	116	0	5	2
G-H	-34.6895	-49.8049	-345.849	-430.3434	124	10	1	12229	4	40	36
G-I	-54.1423	-10.19	-341.352	-405.6843	86	16	7	10868	2	8	10
J-K	-49.0598	-49.7864	-323.642	-422.4882	116	10	1	11510	1	39	36
J-L	-70.4952	-13.9207	-338.316	-422.7319	91	18	7	11147	1	9	9

Interface residues

• A-B: ALA117A, ALA11A, ALA125A, ALA211A, ALA236A, ALA66B, ARG121A, ARG12B, ARG14A, ARG202A, ARG21A, ARG234A, ARG35A, ARG48A, ARG6A, ARG97B, ASN21B, ASN24B, ASN30A, ASP122A, ASP212A, ASP238A, ASP37A, ASP39A, ASP53B, ASP59B, ASP85B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN29B, GLN2B, GLN6B, GLN87A, GLN8B, GLN96A, GLN97A, GLU119A, GLU229A, GLU232A, GLU32A, GLU9A, GLY120A, GLY207A, GLY237A, GLY239A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS34B, HIS67B, HIS93A, ILE124A, ILE1B, ILE22B, ILE23A, ILE64B, ILE7B, LEU114A, LEU206A, LEU230A, LEU65B, LEU95A, LYS243A, LYS3B, LYS58B, MET54B, MET98A, MET99B, PHE116A, PHE241A, PHE30B, PHE56B, PHE62B, PHE74A, PHE8A, PRO14B, PRO15B, PRO235A, PRO32B, PRO33B, SER11B, SER13A, SER246A, SER24A, SER52B, SER55B, SER57B, SER61B, SER92A, SER99A, THR10A, THR190A, THR200A, THR233A, THR240A, THR28B, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR113A, TYR118A, TYR123A, TYR22A, TYR26B, TYR27A, TYR63B, TYR7A, VAL12A, VAL231A, VAL25A, VAL27B, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA152A, ALA153A, ALA2C, ALA67A, ALA7C, ARG144A, ARG170A, ARG62A, ARG6A, ARG75A, ARG79A, ASN5C, ASN80A, CYS101A, CYS164A, GLN115A, GLN149A, GLN65A, GLN70A, GLN72A, GLN96A, GLN97A, GLU148A, GLU154A, GLU163A, GLU166A, GLU63A, GLU9A, GLY100A, GLY151A, GLY162A, GLY26A, GLY69A, HIS155A, ILE124A, ILE142A, LEU114A, LEU160A, LEU168A, LEU78A, LEU81A, LEU95A, LYS146A, LYS1C, LYS66A, MET52A, MET5A, MET98A, MET9C, PHE116A, PHE33A, PHE4C, PHE6C, PHE74A, SER150A, SER24A, SER77A, SER99A, THR143A, THR64A, THR8C, TRP133A, TRP147A, TRP167A, TRP73A, TYR113A, TYR118A, TYR123A, TYR156A, TYR159A, TYR171A, TYR22A, TYR45A, TYR59A, TYR7A, TYR84A, TYR85A, VAL28A, VAL34A, VAL3C, VAL76A
• A-J: ALA40A, ARG194J, ASN42A, ASP39A, GLU198J, GLU19A, GLU41A, LYS196J, PRO193J, PRO43A, SER195J, SER38A
• A-K: ALA67A, ALA79K, ARG44A, ARG62A, ARG75A, ARG81K, ARG97K, ASN17K, ASN42K, ASN80A, ASP76K, ASP96K, ASP98K, GLN65A, GLN70A, GLN72A, GLU163A, GLU16K, GLU58A, GLU61A, GLU63A, GLU71A, GLU74K, GLU89K, GLY43K, GLY69A, HIS155A, LEU40K, LYS146A, LYS66A, LYS68A, LYS91K, PHE74A, PRO57A, PRO90K, SER77A, THR64A, THR73K, THR75K, THR77K, THR92K, TRP60A, TRP73A, TRP95K, TYR156A, TYR59A, TYR78K, TYR94K, VAL76A, VAL93K
• C-K: ALA7C, ASN17K, ASN42K, ASN5C, ASP76K, GLU74K, GLY43K, LYS1C, LYS41K, PHE4C, PHE6C, THR73K, THR75K, THR77K, THR8C, TYR94K, VAL3C
• D-E: ALA117D, ALA11D, ALA125D, ALA211D, ALA236D, ALA66E, ARG121D, ARG12E, ARG14D, ARG202D, ARG21D, ARG234D, ARG35D, ARG48D, ARG6D, ARG97E, ASN24E, ASN30D, ASP102D, ASP122D, ASP212D, ASP238D, ASP37D, ASP53E, ASP59E, ASP85E, ASP96E, ASP98E, CYS25E, GLN115D, GLN242D, GLN29E, GLN2E, GLN6E, GLN87D, GLN8E, GLN96D, GLN97D, GLU119D, GLU229D, GLU232D, GLU32D, GLU9D, GLY120D, GLY207D, GLY237D, GLY239D, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS34E, HIS67E, HIS84E, HIS93D, ILE124D, ILE1E, ILE22E, ILE23D, ILE35E, ILE64E, LEU114D, LEU206D, LEU230D, LEU65E, LEU95D, LYS243D, LYS3E, LYS58E, MET54E, MET98D, MET99E, PHE116D, PHE241D, PHE30E, PHE56E, PHE62E, PHE74D, PHE8D, PRO14E, PRO15E, PRO193D, PRO235D, PRO32E, PRO33E, SER11E, SER13D, SER246D, SER24D, SER52E, SER55E, SER57E, SER61E, SER92D, SER99D, THR10D, THR190D, THR200D, THR233D, THR240D, THR28E, THR94D, TRP204D, TRP244D, TRP60E, TRP95E, TYR10E, TYR113D, TYR118D, TYR123D, TYR26E, TYR27D, TYR63E, TYR7D, VAL12D, VAL231D, VAL25D, VAL27E, VAL9E
• D-F: ALA117D, ALA125D, ALA139D, ALA140D, ALA152D, ALA153D, ALA158D, ALA2F, ALA67D, ALA7F, ARG144D, ARG170D, ARG62D, ARG6D, ARG75D, ARG79D, ASN5F, ASN80D, CYS101D, CYS164D, GLN115D, GLN149D, GLN65D, GLN70D, GLN72D, GLN96D, GLN97D, GLU154D, GLU163D, GLU166D, GLU63D, GLU9D, GLY100D, GLY151D, GLY26D, GLY69D, HIS155D, ILE124D, ILE142D, LEU114D, LEU160D, LEU168D, LEU78D, LEU81D, LEU95D, LYS146D, LYS157D, LYS1F, LYS66D, MET52D, MET5D, MET98D, MET9F, PHE116D, PHE33D, PHE4F, PHE6F, PHE74D, SER150D, SER24D, SER77D, SER99D, THR143D, THR64D, THR8F, TRP133D, TRP147D, TRP167D, TRP51D, TRP73D, TYR113D, TYR118D, TYR123D, TYR156D, TYR159D, TYR171D, TYR22D, TYR45D, TYR59D, TYR7D, TYR84D, TYR85D, VAL28D, VAL34D, VAL3F, VAL76D
• D-J: ARG273D, ARG273J, GLU268D, GLU268J, GLU275D, GLU275J, LYS186D, LYS186J, PRO267D, PRO276J
• G-H: ALA117G, ALA11G, ALA125G, ALA211G, ALA236G, ALA66H, ARG121G, ARG12H, ARG14G, ARG202G, ARG21G, ARG234G, ARG35G, ARG48G, ARG6G, ARG97H, ASN21H, ASN24H, ASN30G, ASP102G, ASP122G, ASP212G, ASP238G, ASP37G, ASP53H, ASP59H, ASP85H, ASP96H, ASP98H, CYS25H, GLN115G, GLN242G, GLN29H, GLN2H, GLN6H, GLN87G, GLN8H, GLN96G, GLN97G, GLU119G, GLU229G, GLU232G, GLU32G, GLU36H, GLU9G, GLY120G, GLY207G, GLY237G, GLY239G, HIS13H, HIS188G, HIS191G, HIS192G, HIS31H, HIS34H, HIS67H, HIS93G, ILE124G, ILE1H, ILE22H, ILE23G, ILE35H, ILE64H, LEU114G, LEU17G, LEU206G, LEU230G, LEU23H, LEU65H, LEU95G, LYS243G, LYS3H, LYS58H, MET54H, MET98G, MET99H, PHE116G, PHE241G, PHE30H, PHE56H, PHE62H, PHE74G, PHE8G, PRO14H, PRO15G, PRO15H, PRO235G, PRO32H, PRO33H, SER11H, SER13G, SER246G, SER24G, SER4G, SER52H, SER55H, SER57H, SER61H, SER92G, SER99G, THR10G, THR190G, THR200G, THR233G, THR240G, THR28H, THR94G, TRP204G, TRP244G, TRP60H, TRP95H, TYR10H, TYR113G, TYR118G, TYR123G, TYR26H, TYR27G, TYR63H, TYR7G, VAL12G, VAL231G, VAL25G, VAL27H, VAL9H
• G-I: ALA117G, ALA125G, ALA139G, ALA140G, ALA152G, ALA153G, ALA2I, ALA67G, ALA7I, ARG144G, ARG170G, ARG62G, ARG6G, ARG75G, ARG79G, ASN5I, ASN80G, CYS101G, CYS164G, GLN115G, GLN149G, GLN65G, GLN70G, GLN72G, GLN96G, GLN97G, GLU148G, GLU154G, GLU163G, GLU166G, GLU63G, GLU9G, GLY100G, GLY151G, GLY26G, GLY69G, HIS155G, ILE124G, ILE142G, LEU114G, LEU160G, LEU168G, LEU78G, LEU81G, LEU95G, LYS146G, LYS1I, LYS66G, LYS68G, MET52G, MET5G, MET98G, MET9I, PHE116G, PHE33G, PHE4I, PHE6I, PHE74G, PHE8G, SER150G, SER24G, SER77G, SER99G, THR143G, THR8I, TRP133G, TRP147G, TRP167G, TRP73G, TYR113G, TYR118G, TYR123G, TYR156G, TYR159G, TYR171G, TYR22G, TYR45G, TYR59G, TYR7G, TYR84G, TYR85G, VAL25G, VAL28G, VAL34G, VAL3I, VAL76G
• J-K: ALA117J, ALA11J, ALA125J, ALA211J, ALA236J, ALA66K, ARG121J, ARG12K, ARG14J, ARG202J, ARG21J, ARG234J, ARG35J, ARG48J, ARG6J, ARG97K, ASN24K, ASN30J, ASP122J, ASP212J, ASP238J, ASP37J, ASP53K, ASP59K, ASP85K, ASP96K, ASP98K, CYS25K, GLN115J, GLN242J, GLN29K, GLN2K, GLN6K, GLN87J, GLN8K, GLN96J, GLN97J, GLU119J, GLU229J, GLU232J, GLU32J, GLU9J, GLY120J, GLY207J, GLY237J, GLY239J, HIS13K, HIS188J, HIS192J, HIS31K, HIS34K, HIS67K, HIS93J, ILE124J, ILE1K, ILE22K, ILE23J, ILE64K, LEU114J, LEU206J, LEU230J, LEU65K, LEU95J, LYS243J, LYS3K, LYS58K, MET54K, MET98J, MET99K, PHE116J, PHE241J, PHE30K, PHE56K, PHE62K, PHE74J, PHE8J, PRO14K, PRO15J, PRO15K, PRO235J, PRO32K, PRO33K, SER11K, SER13J, SER246J, SER24J, SER52K, SER55K, SER57K, SER61K, SER92J, SER99J, THR10J, THR190J, THR233J, THR240J, THR28K, THR94J, TRP204J, TRP244J, TRP60K, TRP95K, TYR10K, TYR113J, TYR118J, TYR123J, TYR22J, TYR26K, TYR27J, TYR63K, TYR7J, VAL12J, VAL231J, VAL25J, VAL27K, VAL9K
• J-L: ALA117J, ALA125J, ALA139J, ALA140J, ALA152J, ALA153J, ALA158J, ALA2L, ALA67J, ALA7L, ARG144J, ARG170J, ARG62J, ARG6J, ARG75J, ARG79J, ASN5L, ASN80J, CYS101J, CYS164J, GLN115J, GLN149J, GLN65J, GLN70J, GLN72J, GLN96J, GLN97J, GLU148J, GLU154J, GLU163J, GLU166J, GLU63J, GLU71J, GLU9J, GLY100J, GLY151J, GLY162J, GLY26J, GLY69J, HIS155J, ILE124J, ILE142J, LEU114J, LEU160J, LEU168J, LEU78J, LEU81J, LEU82J, LEU95J, LYS146J, LYS157J, LYS1L, LYS66J, LYS68J, MET52J, MET5J, MET98J, MET9L, PHE116J, PHE33J, PHE4L, PHE6L, PHE74J, SER150J, SER24J, SER77J, SER99J, THR143J, THR8L, TRP133J, TRP147J, TRP167J, TRP51J, TRP73J, TYR113J, TYR118J, TYR123J, TYR156J, TYR159J, TYR171J, TYR22J, TYR27J, TYR45J, TYR59J, TYR7J, TYR84J, TYR85J, VAL28J, VAL34J, VAL3L, VAL76J