3GJF

rational development of high-affinity t-cell receptor-like antibodies

• Total interactions analyzed: 45
• Total true interactions: 16
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 121
  • Norm. En. per Res.: -4.3885
• Hub Node: D(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	-34.3648	-59.6833	-367.277	-461.3251	125	17	2	12732	1	42	38
A-C	-43.1361	0.0	-276.803	-319.9391	85	14	6	9912	0	0	0
A-L	-13.9795	-41.2678	-60.2536	-115.5009	48	2	2	2520	4	8	7
A-H	-28.9334	-3.9598	-117.205	-150.0982	63	7	1	4974	0	8	11
C-L	-7.6822	0.0	-66.5247	-74.2069	24	2	0	2219	0	0	0
C-H	0.0	0.0	-40.0323	-40.0323	29	1	0	1655	0	0	0
D-E	-70.7785	-90.4563	-369.773	-531.0078	121	13	2	12698	6	42	39
D-F	-38.2028	0.0	-273.475	-311.6778	85	8	6	9802	0	0	0
D-L	0.0	0.0	-1.7968	-1.7968	9	0	0	197	0	1	1
D-K	-15.6442	-47.1415	-70.0038	-132.7895	49	3	2	2962	4	10	9
D-M	-2.9998	-3.6803	-105.627	-112.3071	62	2	1	4663	0	9	11
E-H	-16.3315	0.0	-50.5577	-66.8892	18	7	0	1471	0	8	5
F-K	-7.5034	0.0	-55.7341	-63.2375	22	1	0	2091	0	0	0
F-M	0.0	0.0	-51.4701	-51.4701	30	0	0	1856	0	0	0
L-H	-15.9715	-13.9793	-463.675	-493.6258	190	17	14	18514	0	24	22
K-M	-56.0615	-29.0295	-494.941	-580.032	185	18	15	18068	2	25	23

Interface residues

• A-B: ALA117A, ALA125A, ALA236A, ALA246A, ALA24A, ARG111A, ARG12B, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN24B, ASP119A, ASP122A, ASP238A, ASP29A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS203A, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU232A, GLU46A, GLU50B, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS114A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE7B, LEU201A, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET189A, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE9A, PRO14B, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER207A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR113A, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR99A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL95A, VAL9B
• A-C: ALA117A, ALA140A, ALA150A, ALA153A, ALA158A, ALA24A, ALA69A, ARG157A, ARG170A, ARG65A, ARG6A, ARG75A, ARG82A, ARG97A, ASP77A, CYS164A, GLN155A, GLN72A, GLN8C, GLU166A, GLU55A, GLU63A, GLY100A, GLY26A, GLY62A, GLY79A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, ILE6C, LEU156A, LEU160A, LEU168A, LEU2C, LEU3C, LEU78A, LEU81A, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET4C, MET5A, PHE22A, PHE33A, PHE36A, PHE8A, PHE9A, SER1C, SER71A, THR142A, THR143A, THR163A, THR64A, THR73A, THR7C, THR80A, TRP133A, TRP147A, TRP167A, TRP51A, TRP5C, TYR113A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL95A, VAL9C
• A-L: ALA150A, ALA69A, ARG27L, ARG65A, ARG75A, ARG97A, ASN33L, ASP28L, ASP52L, ASP61A, ASP77A, GLN155A, GLN72A, GLU55L, GLY30L, GLY31L, GLY62A, GLY95L, HIS151A, HIS51L, HIS70A, HIS74A, LEU156A, LEU48L, LYS146A, LYS66A, LYS68A, LYS68L, PHE93L, SER26L, SER36L, SER71A, SER96L, THR25L, THR64A, THR73A, THR80A, TRP91L, TYR32L, TYR34L, TYR97L, TYR98L, VAL152A, VAL29L, VAL35L, VAL53L, VAL67A, VAL76A
• A-H: ALA149A, ALA150A, ALA158A, ALA59H, ALA69A, ARG157A, ARG170A, ARG65A, ARG67H, ASN74H, ASP61A, ASP62H, CYS164A, GLN155A, GLN33H, GLU148A, GLU154A, GLU161A, GLU166A, GLU58A, GLU63A, GLU99H, GLY105H, GLY162A, GLY55H, GLY56H, GLY62A, GLY66H, HIS151A, HIS70A, ILE51H, LEU100H, LEU101H, LEU156A, LEU160A, LYS65H, LYS66A, LYS68A, PRO102H, PRO57A, SER30H, SER53H, SER54H, SER57H, THR163A, THR28H, THR31H, THR58H, THR64A, TRP147A, TRP167A, TRP47H, TRP60A, TYR103H, TYR104H, TYR159A, TYR59A, TYR60H, VAL152A, VAL165A, VAL52H, VAL64H, VAL67A
• C-L: ALA94L, ARG27L, ASP28L, GLN8C, GLY30L, GLY31L, GLY95L, ILE6C, LEU3C, MET4C, PHE93L, SER26L, SER92L, SER96L, THR25L, THR7C, TRP5C, TRP91L, TYR32L, TYR34L, TYR97L, TYR98L, VAL99L, VAL9C
• C-H: ALA59H, GLN33H, GLU99H, GLY105H, GLY50H, ILE51H, ILE6C, ILE70H, LEU101H, LEU2C, LEU3C, LYS65H, MET34H, MET4C, PRO102H, SER1C, SER35H, SER49H, SER53H, SER54H, SER57H, THR58H, THR7C, TRP47H, TRP5C, TYR103H, TYR104H, TYR60H, VAL52H
• D-E: ALA117D, ALA125D, ALA236D, ALA246D, ALA24D, ARG12E, ARG202D, ARG21D, ARG234D, ARG35D, ARG3E, ARG48D, ARG6D, ARG97D, ARG97E, ASN24E, ASP119D, ASP122D, ASP238D, ASP30D, ASP34E, ASP37D, ASP53E, ASP59E, ASP96E, ASP98E, CYS203D, CYS25E, GLN115D, GLN242D, GLN2E, GLN32D, GLN87D, GLN8E, GLN96D, GLU232D, GLU46D, GLU50E, GLY120D, GLY237D, GLY239D, GLY26D, GLY29E, HIS114D, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS51E, HIS74D, HIS93D, ILE124D, ILE1E, ILE23D, ILE7E, LEU206D, LEU230D, LEU54E, LEU64E, LEU65E, LYS121D, LYS186D, LYS243D, LYS58E, LYS6E, MET0E, MET189D, MET98D, MET99E, PHE22D, PHE22E, PHE241D, PHE30E, PHE36D, PHE56E, PHE62E, PHE8D, PHE9D, PRO14E, PRO235D, PRO32E, SER11D, SER11E, SER207D, SER28E, SER33E, SER52E, SER55E, SER57E, SER61E, SER92D, THR10D, THR190D, THR200D, THR233D, THR240D, THR94D, TRP204D, TRP244D, TRP60E, TRP95E, TYR10E, TYR113D, TYR116D, TYR118D, TYR123D, TYR26E, TYR27D, TYR63E, TYR66E, TYR67E, TYR7D, TYR99D, VAL12D, VAL231D, VAL25D, VAL27E, VAL34D, VAL95D, VAL9E
• D-F: ALA117D, ALA139D, ALA140D, ALA150D, ALA153D, ALA158D, ALA24D, ALA69D, ARG157D, ARG170D, ARG65D, ARG6D, ARG75D, ARG82D, ARG97D, ASP77D, CYS164D, GLN155D, GLN72D, GLN8F, GLU166D, GLU55D, GLU63D, GLY100D, GLY26D, GLY62D, GLY79D, HIS114D, HIS151D, HIS70D, HIS74D, ILE124D, ILE52D, ILE6F, LEU156D, LEU160D, LEU168D, LEU2F, LEU3F, LEU78D, LEU81D, LYS144D, LYS146D, LYS66D, LYS68D, MET45D, MET4F, MET5D, PHE22D, PHE33D, PHE36D, PHE8D, PHE9D, SER1F, SER71D, THR142D, THR143D, THR163D, THR64D, THR73D, THR7F, THR80D, TRP133D, TRP147D, TRP167D, TRP51D, TRP5F, TYR116D, TYR118D, TYR123D, TYR159D, TYR171D, TYR59D, TYR7D, TYR84D, TYR85D, TYR99D, VAL152D, VAL25D, VAL28D, VAL34D, VAL67D, VAL76D, VAL95D, VAL9F
• D-L: ALA90D, ASN131L, GLN129L, GLY91D, LEU128L, PRO15D, SER125L, SER88D, SER92D
• D-K: ALA150D, ALA69D, ARG27K, ARG65D, ARG75D, ARG97D, ASN33K, ASN71K, ASP28K, ASP52K, ASP61D, ASP77D, GLN155D, GLN1K, GLN72D, GLU19D, GLU55K, GLY30K, GLY31K, GLY62D, GLY70K, GLY95K, HIS151D, HIS51K, HIS70D, HIS74D, LEU48K, LYS146D, LYS66D, LYS68D, LYS68K, PHE93K, SER26K, SER36K, SER71D, SER96K, THR25K, THR64D, THR73D, THR80D, TRP91K, TYR32K, TYR34K, TYR97K, TYR98K, VAL152D, VAL29K, VAL67D, VAL76D
• D-M: ALA149D, ALA150D, ALA158D, ALA59M, ALA69D, ARG157D, ARG44D, ARG65D, ASP61D, ASP62M, CYS164D, GLN155D, GLN33M, GLU148D, GLU154D, GLU161D, GLU166D, GLU58D, GLU63D, GLU99M, GLY105M, GLY162D, GLY50M, GLY55M, GLY56M, GLY62D, GLY66M, HIS151D, HIS70D, ILE51M, LEU100M, LEU101M, LEU156D, LEU160D, LYS65M, LYS66D, LYS68D, PHE68M, PRO102M, PRO57D, SER53M, SER54M, SER57M, THR163D, THR28M, THR31M, THR58M, THR64D, THR73D, TRP147D, TRP167D, TRP47M, TRP60D, TYR103M, TYR104M, TYR159D, TYR32M, TYR59D, TYR60M, VAL152D, VAL52M, VAL67D
• E-H: ASN205H, ASN210H, ASN83E, ASP214H, GLN89E, GLY124H, HIS206H, ILE92E, LEU87E, LYS207H, LYS212H, PRO125H, PRO90E, SER209H, SER88E, THR211H, VAL204H, VAL213H
• F-K: ALA94K, ARG27K, ASP28K, GLN8F, GLY30K, GLY31K, GLY95K, ILE6F, LEU3F, MET4F, PHE93K, SER26K, SER96K, THR25K, THR7F, TRP5F, TRP91K, TYR32K, TYR34K, TYR97K, TYR98K, VAL9F
• F-M: ALA59M, GLN33M, GLU99M, GLY105M, GLY50M, GLY56M, ILE51M, ILE6F, ILE70M, LEU100M, LEU101M, LEU2F, LEU3F, MET106M, MET34M, MET4F, PRO102M, SER1F, SER35M, SER49M, SER53M, SER54M, SER57M, THR58M, TRP47M, TRP5F, TYR103M, TYR104M, TYR60M, VAL52M
• L-H: ALA130L, ALA131H, ALA133L, ALA142H, ALA143H, ALA174H, ALA176L, ALA177L, ALA210L, ALA40H, ALA45L, ALA59H, ALA61H, ALA94L, ALA97H, ARG38H, ARG56L, ASN172L, ASN33L, ASP107H, ASP141L, ASP150H, ASP52L, ASP62H, ASP87L, CYS137L, CYS146H, CYS90L, CYS96H, GLN111H, GLN129L, GLN170L, GLN177H, GLN1L, GLN33H, GLN39H, GLN39L, GLN40L, GLU126L, GLU127L, GLU163L, GLU218H, GLU3L, GLU46H, GLU55L, GLU6H, GLU99H, GLY101L, GLY103L, GLY105H, GLY110H, GLY112H, GLY145H, GLY161L, GLY180H, GLY42H, GLY43L, GLY44H, GLY50H, GLY95L, GLY98H, HIS170H, HIS51L, ILE139L, ILE49L, ILE50L, ILE51H, LEU100H, LEU101H, LEU120L, LEU128L, LEU130H, LEU135L, LEU138L, LEU144H, LEU147H, LEU176H, LEU181H, LEU181L, LEU183L, LEU184H, LEU45H, LEU48L, LYS132L, LYS135H, LYS149H, LYS166L, LYS169L, LYS174L, LYS207L, LYS215H, LYS216H, LYS220H, LYS43H, LYS44L, LYS47L, LYS65H, MET106H, MET34H, PHE100L, PHE121L, PHE128H, PHE142L, PHE172H, PHE93L, PRO102H, PRO122L, PRO123L, PRO129H, PRO132H, PRO167L, PRO173H, PRO211L, PRO42L, PRO46L, SER124L, SER125L, SER126H, SER133H, SER136H, SER138H, SER140L, SER168L, SER171L, SER178H, SER178L, SER179H, SER179L, SER182L, SER183H, SER185H, SER186H, SER193L, SER2L, SER35H, SER36L, SER49H, SER57L, SER58L, SER63H, SER92L, SER96L, THR102L, THR117L, THR119L, THR134L, THR164L, THR165L, THR171H, THR189H, THR208L, THR212L, THR58H, TRP109H, TRP36H, TRP37L, TRP47H, TRP91L, TYR103H, TYR104H, TYR175L, TYR180L, TYR182H, TYR194L, TYR32L, TYR34L, TYR38L, TYR60H, TYR88L, TYR89L, TYR95H, TYR97L, TYR98L, VAL108H, VAL118L, VAL127H, VAL136L, VAL148H, VAL162L, VAL175H, VAL187H, VAL188H, VAL209L, VAL217H, VAL35L, VAL37H, VAL48H, VAL53L, VAL93H, VAL99L
• K-M: ALA130K, ALA131M, ALA133K, ALA142M, ALA143M, ALA174M, ALA176K, ALA177K, ALA210K, ALA40M, ALA45K, ALA59M, ALA61M, ALA94K, ALA97M, ARG38M, ARG56K, ARG87M, ASN172K, ASN33K, ASP107M, ASP141K, ASP150M, ASP52K, ASP62M, ASP87K, CYS137K, CYS146M, CYS90K, CYS96M, GLN111M, GLN129K, GLN170K, GLN177M, GLN1K, GLN33M, GLN39K, GLN39M, GLN40K, GLU126K, GLU127K, GLU163K, GLU3K, GLU46M, GLU55K, GLU6M, GLU99M, GLY101K, GLY103K, GLY105M, GLY110M, GLY112M, GLY145M, GLY161K, GLY180M, GLY42M, GLY43K, GLY44M, GLY50M, GLY95K, GLY98M, HIS170M, HIS51K, ILE139K, ILE49K, ILE50K, ILE51M, LEU101M, LEU120K, LEU128K, LEU130M, LEU135K, LEU138K, LEU144M, LEU147M, LEU176M, LEU181K, LEU181M, LEU183K, LEU184M, LEU45M, LEU48K, LYS132K, LYS135M, LYS149M, LYS166K, LYS169K, LYS207K, LYS215M, LYS216M, LYS220M, LYS43M, LYS44K, LYS47K, LYS65M, MET106M, MET34M, PHE100K, PHE121K, PHE128M, PHE142K, PHE172M, PHE93K, PRO102M, PRO122K, PRO123K, PRO129M, PRO132M, PRO167K, PRO173M, PRO46K, SER124K, SER125K, SER126M, SER133M, SER136M, SER140K, SER168K, SER178K, SER178M, SER179K, SER179M, SER182K, SER183M, SER185M, SER186M, SER2K, SER35M, SER36K, SER49M, SER57K, SER58K, SER63M, SER92K, SER96K, THR102K, THR117K, THR119K, THR134K, THR164K, THR165K, THR171M, THR189M, THR208K, THR212K, THR58M, TRP109M, TRP188K, TRP36M, TRP37K, TRP47M, TRP91K, TYR103M, TYR104M, TYR175K, TYR180K, TYR182M, TYR32K, TYR34K, TYR38K, TYR60M, TYR88K, TYR89K, TYR95M, TYR97K, TYR98K, VAL108M, VAL118K, VAL127M, VAL136K, VAL148M, VAL162K, VAL175M, VAL187M, VAL188M, VAL209K, VAL213M, VAL217M, VAL35K, VAL37M, VAL48M, VAL53K, VAL64M, VAL93M, VAL99K