1W72

crystal structure of hla-a1:mage-a1 in complex with fab- hyb3

• Total interactions analyzed: 45
• Total true interactions: 19
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 86
  • Norm. En. per Res.: -4.5918
• Hub Node: A(6)

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	-47.7768	-117.2041	-402.279	-567.2599	126	18	2	13760	7	44	41
A-C	-44.1418	-72.321	-278.436	-394.8988	86	16	2	8513	8	22	22
A-D	-9.817	-13.2213	-88.0639	-111.1022	45	1	0	3021	0	16	15
A-E	0.0	0.0	-0.0038	-0.0038	3	0	0	2	0	6	7
A-H	-36.681	-50.01	-142.653	-229.3439	54	6	3	5023	2	9	13
A-L	-16.9651	-15.7521	-58.6969	-91.4141	46	1	0	2793	2	17	14
B-D	-6.0572	0.0	-20.4973	-26.5545	26	1	0	1308	0	0	7
B-E	0.0	6.7894	-4.3148	2.4747	12	0	0	329	0	8	9
C-H	-7.059	0.7408	-47.7713	-54.0896	17	1	0	1673	0	1	1
C-L	0.0	0.0	-4.1059	-4.1059	7	0	0	229	0	1	1
D-E	-61.5925	-83.6269	-369.952	-515.1713	128	13	2	13319	3	46	41
D-F	-51.4027	-48.1198	-270.727	-370.2495	81	17	2	8393	4	23	24
D-I	-30.7572	-51.3524	-142.005	-224.1147	54	7	3	5012	2	10	12
D-L	0.0	0.0	-9.2854	-9.2854	17	0	0	479	0	1	1
D-M	-7.5731	-6.9577	-49.3265	-63.8574	45	5	0	2507	1	14	15
F-I	0.0	0.7702	-56.4592	-55.689	17	1	0	1831	0	1	1
F-M	0.0	0.0	-5.1617	-5.1617	7	0	0	245	0	1	1
H-L	-45.8123	-54.4998	-461.098	-561.4101	184	14	10	18180	3	30	26
I-M	-46.6346	-40.9435	-494.283	-581.8611	189	17	10	19909	3	29	27

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ALA40A, ARG114A, ARG12B, ARG14A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97B, ASN21B, ASN24B, ASP116A, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP39A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY207A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE7B, ILE95A, ILE97A, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE9A, PRO14B, PRO235A, PRO32B, PRO47A, SER11A, SER11B, 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, TYR99A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA152A, ALA153A, ALA24A, ALA2C, ALA69A, ALA76A, ARG114A, ARG145A, ARG156A, ARG157A, ARG163A, ARG169A, ARG170A, ARG65A, ARG82A, ASN66A, ASN77A, ASP116A, ASP166A, ASP3C, ASP74A, CYS164A, GLN115A, GLN155A, GLN62A, GLN72A, GLN96A, GLU154A, GLU1C, GLU55A, GLU63A, GLY100A, GLY162A, GLY167A, GLY26A, GLY6C, GLY79A, HIS151A, HIS70A, HIS7C, ILE124A, ILE142A, ILE52A, ILE95A, ILE97A, LEU160A, LEU168A, LEU78A, LEU81A, LYS144A, LYS146A, MET45A, MET5A, MET67A, PHE33A, PHE9A, PRO4C, SER11A, SER8C, THR143A, THR5C, THR64A, THR73A, THR80A, THR94A, TRP133A, TRP147A, TRP51A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, TYR9C, VAL150A, VAL158A, VAL165A, VAL28A, VAL34A
• A-D: ALA139A, ALA199D, ARG256D, ARG273D, ARG82A, ASN86A, ASP119A, ASP137A, ASP196D, ASP90A, GLN255D, GLN87A, GLU198D, GLU253D, GLU254D, GLU89A, GLY252D, GLY83A, GLY91A, HIS188D, HIS191D, HIS192D, HIS197D, HIS93A, ILE142A, ILE194D, LEU201D, LEU81A, LYS121A, MET138A, MET189D, PRO193D, PRO250D, SER195D, SER251D, SER88A, THR190D, THR258D, THR271D, TRP274D, TYR118A, TYR257D, TYR84A, TYR85A, VAL249D
• A-E: ASN17E, ASP122A, GLU74E
• A-H: ALA149A, ALA152A, ALA33H, ALA69A, ALA76A, ARG156A, ARG65A, ARG71H, ARG75A, ARG82A, ARG96H, ASN53H, ASN66A, ASN73H, ASN77A, ASP30H, ASP31H, ASP61A, ASP74A, GLN155A, GLN62A, GLN72A, GLU19A, GLU63A, GLY55H, GLY58H, GLY79A, GLY97H, HIS70A, HIS99H, ILE57H, LEU78A, LEU81A, LYS146A, LYS64H, LYS68A, MET67A, PHE29H, PHE98H, PRO20A, SER52H, SER54H, SER56H, SER71A, THR28H, THR64A, THR73A, THR80A, TRP147A, TRP52H, TYR100H, TYR32H, TYR59H, VAL150A
• A-L: ALA139A, ALA149A, ALA76A, ARG145A, ARG31L, ARG75A, ARG82A, ARG94L, ASN27L, ASN66L, ASN77A, ASN86A, ASP50L, ASP51L, ASP53L, ASP92L, ASP95L, GLN87A, GLU19A, GLU89A, GLY18A, GLY29L, GLY68L, GLY79A, GLY83A, HIS95L, ILE142A, LEU78A, LEU81A, LYS146A, MET138A, PRO20A, SER30L, SER32L, SER67L, SER88A, SER93L, THR143A, THR80A, THR95L, TRP147A, TRP91L, TYR49L, TYR84A, TYR85A, VAL150A
• B-D: ARG202D, ASP183D, GLN2B, GLN89B, GLY265D, HIS188D, HIS191D, HIS192D, ILE1B, LEU206D, LEU272D, LEU87B, LYS186D, MET0B, MET189D, PRO184D, PRO267D, SER88B, THR182D, THR187D, THR190D, THR4B, THR86B, TRP204D, TRP274D, VAL85B
• B-E: ALA15E, ARG3B, ASN17E, ASP59B, ASP98E, GLN2B, GLU16E, GLY29B, ILE1B, LYS19E, PRO14E, SER61B
• C-H: ASN53H, ASP3C, GLY55H, GLY6C, HIS7C, HIS99H, ILE57H, PHE98H, PRO4C, SER52H, SER54H, SER56H, SER8C, THR5C, TRP52H, TYR100H, TYR9C
• C-L: ARG94L, ASP92L, ASP95L, SER8C, SER93L, TRP91L, TYR9C
• D-E: ALA117D, ALA125D, ALA15E, ALA236D, ALA246D, ALA24D, ARG111D, ARG114D, ARG12E, ARG14D, ARG202D, ARG21D, ARG234D, ARG35D, ARG3E, ARG48D, ARG6D, ARG97E, ASN21E, ASN24E, ASP102D, ASP116D, ASP119D, ASP122D, ASP238D, ASP30D, ASP34E, ASP37D, ASP53E, ASP59E, ASP96E, ASP98E, CYS25E, GLN115D, GLN242D, GLN2E, GLN32D, GLN87D, GLN8E, GLN96D, GLU229D, GLU232D, GLU46D, GLU50E, GLY112D, GLY120D, GLY207D, GLY237D, GLY239D, GLY26D, GLY29E, GLY91D, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS51E, HIS93D, ILE124D, ILE1E, ILE23D, ILE35E, ILE7E, ILE95D, ILE97D, LEU206D, LEU230D, LEU23E, LEU54E, LEU64E, LEU65E, LYS121D, LYS186D, LYS243D, LYS58E, LYS6E, MET0E, MET98D, MET99E, PHE22D, PHE22E, PHE241D, PHE30E, PHE36D, PHE56E, PHE62E, PHE8D, PHE9D, PRO14E, PRO235D, PRO32E, SER11D, SER11E, 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, TYR99D, VAL12D, VAL231D, VAL25D, VAL27E, VAL34D, VAL9E
• D-F: ALA117D, ALA139D, ALA140D, ALA152D, ALA153D, ALA24D, ALA2F, ALA69D, ALA76D, ARG114D, ARG156D, ARG157D, ARG163D, ARG170D, ARG65D, ARG82D, ASN66D, ASN77D, ASP116D, ASP166D, ASP3F, ASP74D, CYS164D, GLN115D, GLN155D, GLN62D, GLN72D, GLN96D, GLU154D, GLU1F, GLU55D, GLU63D, GLY100D, GLY167D, GLY26D, GLY6F, HIS151D, HIS70D, HIS7F, ILE124D, ILE142D, ILE52D, ILE95D, ILE97D, LEU160D, LEU168D, LEU78D, LEU81D, LYS144D, LYS146D, MET45D, MET5D, MET67D, PHE33D, PHE9D, PRO4F, SER8F, THR143D, THR5F, THR64D, THR73D, THR80D, THR94D, TRP133D, TRP147D, TRP51D, TYR118D, TYR123D, TYR159D, TYR171D, TYR59D, TYR7D, TYR84D, TYR85D, TYR99D, TYR9F, VAL150D, VAL158D, VAL165D, VAL28D, VAL34D
• D-I: ALA149D, ALA152D, ALA33I, ALA69D, ALA76D, ARG156D, ARG65D, ARG71I, ARG75D, ARG82D, ARG96I, ASN53I, ASN66D, ASN73I, ASN77D, ASP30I, ASP31I, ASP61D, ASP74D, GLN155D, GLN62D, GLN72D, GLU19D, GLU63D, GLY55I, GLY58I, GLY79D, GLY97I, HIS70D, HIS99I, ILE57I, LEU78D, LEU81D, LYS146D, LYS64I, LYS68D, MET67D, PHE29I, PHE98I, PRO20D, SER52I, SER54I, SER56I, SER71D, THR28I, THR64D, THR73D, THR80D, TRP147D, TRP52I, TYR100I, TYR32I, TYR59I, VAL150D
• D-L: ARG256D, ARG94L, ASN26L, ASN27L, ASN69L, ASP196D, GLN255D, GLU253D, GLU254D, GLY252D, GLY29L, GLY68L, ILE28L, PRO250D, SER251D, SER30L, SER67L
• D-M: ALA139D, ALA149D, ALA76D, ARG31M, ARG75D, ARG82D, ARG94M, ASN27M, ASN66M, ASN77D, ASN86D, ASP50M, ASP51M, ASP53M, ASP92M, ASP95M, GLN141D, GLN87D, GLU19D, GLU89D, GLY29M, GLY68M, GLY79D, GLY83D, HIS95M, ILE142D, ILE28M, LEU78D, LEU81D, LYS146D, MET138D, SER30M, SER32M, SER67M, SER88D, SER93M, THR143D, THR80D, THR95M, TRP147D, TRP91M, TYR49M, TYR84D, TYR85D, VAL150D
• F-I: ASN53I, ASP3F, GLY55I, GLY6F, HIS7F, HIS99I, ILE57I, PHE98I, PRO4F, SER52I, SER54I, SER56I, SER8F, THR5F, TRP52I, TYR100I, TYR9F
• F-M: ARG94M, ASP92M, ASP95M, SER8F, SER93M, TRP91M, TYR9F
• H-L: ALA125H, ALA127L, ALA130L, ALA138H, ALA139H, ALA174L, ALA175L, ALA176H, ALA33H, ALA40H, ALA43L, ALA60H, ALA93H, ARG31L, ARG38H, ARG54L, ARG94H, ARG96H, ASN128L, ASN170L, ASP101H, ASP138L, ASP146H, ASP50L, ASP51L, ASP53L, ASP61H, ASP85L, ASP92L, ASP95L, CYS134L, CYS142H, CYS88L, CYS92H, GLN105H, GLN126L, GLN167L, GLN179H, GLN37L, GLN38L, GLN39H, GLN42L, GLN89L, GLU123L, GLU124L, GLU160L, GLU226H, GLU46H, GLU6H, GLY100H, GLY100L, GLY101L, GLY104H, GLY106H, GLY141H, GLY158L, GLY183H, GLY41L, GLY42H, GLY44H, GLY50H, GLY58H, GLY95H, GLY97H, GLY99L, HIS172H, HIS34L, HIS35H, HIS95L, HIS99H, ILE102H, ILE136L, ILE57H, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU140H, LEU143H, LEU178H, LEU181L, LEU184H, LEU187H, LEU45H, LEU46L, LYS117H, LYS129H, LYS129L, LYS145H, LYS163L, LYS166L, LYS172L, LYS207L, LYS221H, LYS222H, LYS228H, LYS43H, LYS64H, MET100H, PHE118L, PHE122H, PHE139L, PHE174H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO175H, PRO44L, PRO55L, SER114L, SER120H, SER121L, SER122L, SER127H, SER128H, SER130H, SER134H, SER137L, SER165L, SER168L, SER176L, SER177L, SER180H, SER180L, SER182H, SER186H, SER188H, SER189H, SER1L, SER30L, SER32L, SER49H, SER56H, SER56L, SER62H, SER93L, THR116L, THR131L, THR133H, THR161L, THR162L, THR173H, THR192H, THR95L, TRP103H, TRP35L, TRP36H, TRP47H, TRP91L, TRP96L, TYR100H, TYR173L, TYR178L, TYR185H, TYR36L, TYR49L, TYR59H, TYR86L, TYR87L, TYR91H, VAL115L, VAL121H, VAL133L, VAL144H, VAL159L, VAL177H, VAL190H, VAL191H, VAL209L, VAL225H, VAL33L, VAL37H, VAL45L, VAL47L, VAL48H, VAL48L, VAL63H, VAL89H, VAL90L, VAL97L
• I-M: ALA125I, ALA127M, ALA130M, ALA138I, ALA139I, ALA174M, ALA175M, ALA176I, ALA210M, ALA33I, ALA40I, ALA43M, ALA60I, ALA93I, ARG31M, ARG38I, ARG54M, ARG94I, ARG96I, ASN128M, ASN170M, ASP101I, ASP138M, ASP146I, ASP50M, ASP51M, ASP53M, ASP61I, ASP85M, ASP92M, ASP95M, CYS134M, CYS142I, CYS194M, CYS88M, CYS92I, GLN105I, GLN126M, GLN167M, GLN179I, GLN37M, GLN38M, GLN39I, GLN42M, GLN89M, GLU123M, GLU124M, GLU160M, GLU206M, GLU226I, GLU46I, GLU6I, GLY100I, GLY100M, GLY101M, GLY104I, GLY106I, GLY141I, GLY158M, GLY183I, GLY41M, GLY42I, GLY44I, GLY50I, GLY58I, GLY95I, GLY97I, GLY99M, HIS172I, HIS34M, HIS35I, HIS95M, HIS99I, ILE102I, ILE136M, ILE57I, ILE58M, LEU117M, LEU124I, LEU125M, LEU132M, LEU135M, LEU140I, LEU143I, LEU178I, LEU181M, LEU184I, LEU187I, LEU45I, LEU46M, LYS117I, LYS129I, LYS129M, LYS145I, LYS163M, LYS166M, LYS207M, LYS221I, LYS222I, LYS228I, LYS43I, LYS64I, MET100I, PHE118M, PHE122I, PHE139M, PHE174I, PHE98M, PRO119M, PRO120M, PRO123I, PRO126I, PRO164M, PRO175I, PRO44M, PRO55M, SER114M, SER120I, SER121M, SER122M, SER127I, SER128I, SER137M, SER165M, SER168M, SER176M, SER177M, SER180I, SER180M, SER182I, SER186I, SER188I, SER189I, SER191M, SER193M, SER1M, SER30M, SER32M, SER49I, SER56I, SER56M, SER62I, SER93M, THR116M, THR131M, THR133I, THR161M, THR162M, THR173I, THR192I, THR208M, THR95M, TRP103I, TRP35M, TRP36I, TRP47I, TRP91M, TRP96M, TYR100I, TYR173M, TYR178M, TYR185I, TYR192M, TYR36M, TYR49M, TYR59I, TYR86M, TYR87M, TYR91I, VAL115M, VAL121I, VAL133M, VAL144I, VAL159M, VAL177I, VAL190I, VAL191I, VAL209M, VAL225I, VAL33M, VAL37I, VAL45M, VAL47M, VAL48I, VAL48M, VAL63I, VAL89I, VAL90M, VAL97M