1N3N

crystal structure of a mycobacterial hsp60 epitope with the murine class i mhc molecule h-2db

• Total interactions analyzed: 66
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-J
  • Int. Res.: 86
  • Norm. En. per Res.: -3.7186
• Hub Node: C(3)

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	-45.7086	-43.1836	-296.31	-385.2021	120	29	1	11477	2	35	35
A-I	-29.963	0.0	-261.199	-291.162	86	35	8	9746	0	0	0
C-D	-39.6922	-42.0035	-314.255	-395.9506	121	33	1	11976	2	37	36
C-E	-4.4978	-1.387	-181.613	-187.4978	75	11	0	6564	0	29	43
C-J	-35.0856	0.0	-284.716	-319.8016	86	30	8	9635	0	0	0
E-F	-48.683	-45.5678	-326.971	-421.2218	124	35	1	12290	3	38	36
E-K	-28.3047	0.0	-256.744	-285.0487	86	21	8	9517	0	0	0
G-H	-42.0383	-39.4668	-310.231	-391.7361	124	28	1	11869	1	37	36
G-L	-32.8968	0.0	-258.423	-291.3198	85	27	8	9495	0	0	0

Interface residues

• A-B: ALA117A, ALA11A, ALA125A, ALA236A, ARG111A, ARG121A, ARG12B, ARG14A, ARG202A, ARG21A, ARG234A, ARG35A, ARG48A, ARG6A, ARG97B, ASN24B, ASN30A, ASP122A, ASP238A, ASP37A, ASP39A, ASP53B, ASP59B, ASP85B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN29B, GLN2B, GLN6B, GLN87A, GLN8B, GLN96A, GLN97A, GLU119A, GLU229A, GLU232A, GLU32A, GLU36B, GLU9A, GLY120A, GLY207A, GLY237A, GLY239A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS34B, HIS67B, HIS93A, ILE124A, ILE1B, ILE22B, ILE23A, ILE35B, ILE64B, ILE7B, LEU114A, LEU206A, LEU230A, LEU65B, LEU95A, LYS186A, LYS243A, LYS3B, LYS58B, MET54B, MET98A, MET99B, PHE116A, PHE241A, PHE30B, PHE56B, PHE62B, PHE74A, PHE8A, PRO14B, PRO15B, PRO193A, PRO235A, PRO32B, PRO33B, SER11B, SER13A, SER246A, SER24A, SER52B, SER55B, SER57B, SER61B, SER92A, SER99A, THR10A, THR190A, THR233A, THR240A, THR28B, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR113A, TYR118A, TYR123A, TYR22A, TYR26B, TYR27A, TYR63B, TYR7A, VAL12A, VAL231A, VAL25A, VAL27B, VAL9B
• A-I: ALA10I, ALA139A, ALA140A, ALA152A, ALA153A, ALA158A, ALA2I, ALA67A, ALA6I, ALA7I, ARG144A, ARG170A, ARG62A, ARG6A, ARG75A, ARG79A, ASN5I, ASN80A, CYS164A, GLN115A, GLN149A, GLN4I, GLN65A, GLN70A, GLN72A, GLN97A, GLU148A, GLU154A, GLU163A, GLU166A, GLU63A, GLU9A, GLY100A, GLY151A, GLY26A, GLY69A, HIS155A, ILE124A, ILE142A, ILE9I, LEU114A, LEU126A, LEU160A, LEU168A, LEU3I, LEU78A, LEU81A, LEU82A, LEU95A, LYS146A, LYS157A, LYS66A, MET52A, MET5A, MET98A, PHE116A, PHE33A, PHE36A, PHE74A, SER150A, SER1I, SER24A, SER77A, SER8I, SER99A, THR143A, THR64A, TRP133A, TRP147A, TRP167A, TRP73A, TYR113A, TYR118A, TYR123A, TYR156A, TYR159A, TYR171A, TYR22A, TYR45A, TYR59A, TYR7A, TYR84A, TYR85A, VAL28A, VAL34A, VAL76A
• C-D: ALA117C, ALA11C, ALA125C, ALA236C, ARG111C, ARG121C, ARG12D, ARG14C, ARG202C, ARG21C, ARG234C, ARG35C, ARG48C, ARG6C, ARG97D, ASN21D, ASN24D, ASN30C, ASP122C, ASP238C, ASP37C, ASP39C, ASP53D, ASP59D, ASP85D, ASP96D, ASP98D, CYS25D, GLN115C, GLN242C, GLN29D, GLN2D, GLN6D, GLN8D, GLN96C, GLN97C, GLU119C, GLU229C, GLU232C, GLU32C, GLU36D, GLU9C, GLY120C, GLY207C, GLY237C, GLY239C, HIS13D, HIS188C, HIS191C, HIS192C, HIS31D, HIS34D, HIS67D, HIS93C, ILE124C, ILE1D, ILE22D, ILE23C, ILE35D, ILE64D, ILE7D, LEU114C, LEU206C, LEU230C, LEU23D, LEU65D, LEU95C, LYS186C, LYS243C, LYS3D, LYS58D, MET54D, MET98C, MET99D, PHE116C, PHE241C, PHE30D, PHE56D, PHE62D, PHE74C, PHE8C, PRO14D, PRO15D, PRO193C, PRO235C, PRO32D, PRO33D, SER11D, SER13C, SER246C, SER24C, SER52D, SER55D, SER57D, SER61D, SER92C, SER99C, THR10C, THR190C, THR200C, THR233C, THR240C, THR28D, THR94C, TRP204C, TRP244C, TRP60D, TRP95D, TYR10D, TYR113C, TYR118C, TYR123C, TYR22C, TYR26D, TYR27C, TYR63D, TYR7C, VAL12C, VAL231C, VAL25C, VAL9D
• C-E: ARG108C, ARG108E, ARG170C, ARG260C, ARG260E, ASN176E, ASP106C, ASP106E, ASP212C, ASP212E, GLN218E, GLU166C, GLU166E, GLU223C, GLU223E, GLU264C, GLU264E, GLU268C, GLU268E, GLY104C, GLY104E, GLY1C, GLY1E, GLY221C, GLY221E, GLY265C, GLY265E, HIS169C, HIS169E, HIS263C, HIS263E, HIS3C, HIS3E, ILE213C, ILE213E, LEU103C, LEU103E, LEU109C, LEU109E, LEU172C, LEU172E, LEU180C, LEU180E, LEU215C, LEU215E, LEU266C, LEU266E, LEU270C, LEU270E, LYS173C, LYS173E, PRO267C, PRO267E, PRO269C, PRO269E, PRO2C, PRO2E, SER105C, SER105E, THR214C, THR214E, THR216C, THR216E, THR225C, THR225E, THR271C, THR271E, TRP107C, TRP107E, TYR262C, TYR262E, VAL165C, VAL165E, VAL261C, VAL261E
• C-J: ALA10J, ALA139C, ALA140C, ALA152C, ALA153C, ALA158C, ALA2J, ALA67C, ALA6J, ALA7J, ARG144C, ARG170C, ARG62C, ARG6C, ARG75C, ARG79C, ASN5J, ASN80C, CYS164C, GLN115C, GLN149C, GLN4J, GLN65C, GLN70C, GLN72C, GLN97C, GLU148C, GLU154C, GLU163C, GLU166C, GLU63C, GLU9C, GLY100C, GLY151C, GLY26C, GLY69C, HIS155C, ILE124C, ILE142C, ILE9J, LEU114C, LEU126C, LEU160C, LEU168C, LEU3J, LEU78C, LEU81C, LEU82C, LEU95C, LYS146C, LYS157C, LYS66C, MET5C, MET98C, PHE116C, PHE33C, PHE36C, PHE74C, SER150C, SER1J, SER24C, SER77C, SER8J, SER99C, THR143C, THR64C, TRP133C, TRP147C, TRP167C, TRP73C, TYR113C, TYR118C, TYR123C, TYR156C, TYR159C, TYR171C, TYR22C, TYR45C, TYR59C, TYR7C, TYR84C, TYR85C, VAL165C, VAL28C, VAL34C, VAL76C
• E-F: ALA117E, ALA11E, ALA125E, ALA236E, ALA66F, ARG111E, ARG121E, ARG12F, ARG14E, ARG202E, ARG21E, ARG234E, ARG35E, ARG48E, ARG6E, ARG97F, ASN21F, ASN24F, ASN30E, ASP122E, ASP238E, ASP37E, ASP39E, ASP53F, ASP59F, ASP85F, ASP96F, ASP98F, CYS25F, GLN115E, GLN242E, GLN29F, GLN2F, GLN6F, GLN87E, GLN8F, GLN96E, GLN97E, GLU119E, GLU229E, GLU232E, GLU32E, GLU36F, GLU9E, GLY120E, GLY207E, GLY237E, GLY239E, HIS13F, HIS188E, HIS191E, HIS192E, HIS31F, HIS34F, HIS67F, HIS93E, ILE124E, ILE1F, ILE22F, ILE23E, ILE35F, ILE64F, ILE7F, LEU114E, LEU206E, LEU230E, LEU65F, LEU95E, LYS186E, LYS243E, LYS3F, LYS58F, MET54F, MET98E, MET99F, PHE116E, PHE241E, PHE30F, PHE56F, PHE62F, PHE74E, PHE8E, PRO14F, PRO15E, PRO15F, PRO193E, PRO235E, PRO32F, PRO33F, SER11F, SER13E, SER246E, SER24E, SER52F, SER55F, SER57F, SER61F, SER92E, SER99E, THR10E, THR190E, THR200E, THR233E, THR240E, THR28F, THR94E, TRP204E, TRP244E, TRP60F, TRP95F, TYR10F, TYR113E, TYR118E, TYR123E, TYR22E, TYR26F, TYR27E, TYR63F, TYR7E, VAL12E, VAL231E, VAL25E, VAL27F, VAL9F
• E-K: ALA10K, ALA139E, ALA140E, ALA152E, ALA153E, ALA158E, ALA2K, ALA67E, ALA6K, ALA7K, ARG144E, ARG170E, ARG62E, ARG6E, ARG75E, ARG79E, ASN5K, ASN80E, CYS164E, GLN115E, GLN149E, GLN4K, GLN65E, GLN70E, GLN72E, GLN97E, GLU148E, GLU154E, GLU163E, GLU166E, GLU63E, GLU9E, GLY100E, GLY151E, GLY26E, GLY69E, HIS155E, ILE124E, ILE142E, ILE9K, LEU114E, LEU160E, LEU168E, LEU3K, LEU78E, LEU81E, LEU82E, LEU95E, LYS146E, LYS157E, LYS66E, LYS68E, MET52E, MET5E, MET98E, PHE116E, PHE33E, PHE36E, PHE74E, SER150E, SER1K, SER24E, SER77E, SER8K, SER99E, THR143E, THR64E, TRP133E, TRP147E, TRP167E, TRP73E, TYR113E, TYR118E, TYR123E, TYR156E, TYR159E, TYR171E, TYR22E, TYR45E, TYR59E, TYR7E, TYR84E, TYR85E, VAL28E, VAL34E, VAL76E
• G-H: ALA117G, ALA11G, ALA125G, ALA236G, ALA66H, ARG111G, ARG121G, ARG12H, ARG14G, ARG202G, ARG21G, ARG234G, ARG35G, ARG48G, ARG6G, ARG97H, ASN24H, ASN30G, ASP122G, ASP212G, ASP238G, ASP37G, ASP39G, 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, ILE7H, LEU114G, LEU206G, LEU230G, LEU65H, LEU95G, LYS186G, LYS243G, LYS3H, LYS58H, MET54H, MET98G, MET99H, PHE116G, PHE241G, PHE30H, PHE56H, PHE62H, PHE74G, PHE8G, PRO14H, PRO15G, PRO15H, PRO193G, PRO235G, PRO32H, PRO33H, SER11H, SER13G, SER246G, SER24G, SER52H, SER55H, SER57H, SER61H, SER92G, SER99G, THR10G, THR190G, THR200G, THR233G, THR240G, THR28H, THR94G, TRP204G, TRP244G, TRP60H, TRP95H, TYR10H, TYR113G, TYR118G, TYR123G, TYR22G, TYR26H, TYR27G, TYR63H, TYR7G, VAL12G, VAL231G, VAL25G, VAL27H, VAL9H
• G-L: ALA10L, ALA139G, ALA140G, ALA152G, ALA153G, ALA158G, ALA2L, ALA67G, ALA6L, ALA7L, ARG144G, ARG170G, ARG62G, ARG6G, ARG75G, ARG79G, ASN5L, ASN80G, CYS164G, GLN149G, GLN4L, GLN65G, GLN70G, GLN72G, GLN97G, GLU148G, GLU154G, GLU163G, GLU166G, GLU63G, GLU9G, GLY100G, GLY151G, GLY26G, GLY69G, HIS155G, ILE124G, ILE142G, ILE9L, LEU114G, LEU160G, LEU168G, LEU3L, LEU78G, LEU81G, LEU82G, LEU95G, LYS146G, LYS157G, LYS66G, LYS68G, MET52G, MET5G, MET98G, PHE116G, PHE33G, PHE36G, PHE74G, SER150G, SER1L, SER24G, SER77G, SER8L, SER99G, THR143G, THR64G, TRP133G, TRP147G, TRP167G, TRP73G, TYR113G, TYR118G, TYR123G, TYR156G, TYR159G, TYR171G, TYR22G, TYR45G, TYR59G, TYR7G, TYR84G, TYR85G, VAL28G, VAL34G, VAL76G