3B9K

crystal structure of cd8alpha-beta in complex with yts 156.7 fab

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 62
  • Norm. En. per Res.: -4.0288
• Hub Node: L(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
L-H	-37.7055	2.596	-480.414	-515.5234	193	33	11	18978	1	16	14
L-B	-9.0043	-25.0396	-55.619	-89.6629	28	2	1	2313	2	8	7
L-D	-11.7268	2.1727	-88.8838	-98.4379	66	3	0	4170	0	7	8
L-F	0.0	0.0	-0.1597	-0.1597	7	2	0	215	0	2	2
H-B	-45.4146	18.0371	-203.209	-230.5865	59	13	0	6807	1	22	12
A-B	-28.6876	-29.7594	-289.319	-347.766	111	13	9	11621	2	7	12
C-D	-36.5011	-2.4396	-486.898	-525.8387	198	40	12	19385	1	17	15
C-F	-11.8468	-26.2946	-58.3148	-96.4563	28	3	1	2241	3	8	7
D-F	-59.0291	14.7344	-205.492	-249.7867	62	16	1	6892	1	22	12
E-F	-22.8384	-20.1374	-272.159	-315.1348	109	9	9	11466	1	6	11

Interface residues

• L-H: ALA100L, ALA125H, ALA130L, ALA176H, ALA222H, ALA230H, ALA34L, ALA43L, ALA62H, ARG211L, ARG38H, ARG45L, ARG96H, ASN137L, ASN138L, ASN210L, ASN60H, ASN95H, ASP101H, ASP130H, ASP161L, ASP165L, ASP167H, ASP167L, ASP170L, ASP1L, ASP92L, CYS128H, CYS134L, CYS142H, CYS214L, CYS88L, CYS92H, GLN105H, GLN124L, GLN179H, GLN37L, GLN38L, GLN39H, GLN46L, GLN90L, GLU123L, GLU213L, GLU229H, GLU46H, GLU58H, GLU6H, GLU97H, GLY101L, GLY104H, GLY106H, GLY127H, GLY129H, GLY129L, GLY141H, GLY158L, GLY212L, GLY41L, GLY42H, GLY44H, GLY49H, GLY50H, GLY99L, HIS172H, HIS35H, HIS49L, ILE117L, ILE2L, ILE33L, ILE48L, ILE89H, LEU124H, LEU125L, LEU140H, LEU143H, LEU160L, LEU178H, LEU179L, LEU181L, LEU186H, LEU189H, LEU45H, LEU47L, LEU54L, LEU63H, LEU89L, LEU94L, LYS103L, LYS145H, LYS169L, LYS207L, LYS221H, LYS39L, LYS3L, LYS42L, LYS43H, LYS64H, MET122L, MET175L, MET48H, PHE100H, PHE118L, PHE135L, PHE139L, PHE174H, PHE209L, PHE91H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO175H, PRO40H, PRO40L, PRO44L, SER116L, SER120H, SER121L, SER127L, SER135H, SER162L, SER165H, SER166H, SER168L, SER174L, SER176L, SER177L, SER180L, SER191H, SER192H, SER208L, SER33H, SER56L, SER61H, SER85L, SER94H, SER98H, THR114L, THR126L, THR131L, THR137H, THR139H, THR164L, THR172L, THR173H, THR178L, THR188H, THR190H, THR194H, THR53L, THR57H, THR93H, THR93L, THR97L, TRP103H, TRP157H, TRP198H, TRP35L, TRP36H, TRP47H, TRP52H, TYR100H, TYR102H, TYR122H, TYR173L, TYR186L, TYR187H, TYR32L, TYR36L, TYR50L, TYR59H, TYR86L, TYR87L, TYR91L, TYR96L, TYR99H, VAL115L, VAL121H, VAL132L, VAL133L, VAL136L, VAL138H, VAL144H, VAL159L, VAL163L, VAL171H, VAL177H, VAL193H, VAL219H, VAL223H, VAL37H, VAL55L
• L-B: ARG77B, ARG78B, ASN28L, ASP30L, ASP75B, ASP92L, GLN27L, GLN90L, GLU21B, HIS49L, ILE25B, ILE29L, ILE2B, ILE2L, LEU94L, LYS23B, PHE80B, SER24B, SER26B, SER73B, SER76B, THR53L, THR93L, TYR32L, TYR50L, TYR91L, TYR96L, VAL22B
• L-D: ALA109L, ALA111L, ALA112L, ALA114D, ALA13L, ARG61L, ARG71D, ASP110L, ASP17L, ASP72D, GLN115D, GLN13D, GLN16D, GLN77D, GLU79L, GLY16L, GLY78D, GLY8D, HIS198L, ILE51D, ILE69D, ILE75L, LEU11D, LEU11L, LEU15L, LEU20D, LEU54L, LEU80D, LYS107L, LYS18L, LYS199L, LYS75D, LYS81D, PHE62L, PHE79D, PRO141L, PRO14D, PRO59L, PRO9D, SER112D, SER113D, SER12L, SER14L, SER19D, SER201L, SER202L, SER23D, SER60L, SER63L, SER68D, SER70D, SER74D, SER74L, SER76L, SER77L, SER7D, THR116D, THR117D, THR17D, THR200L, THR20L, THR21D, TYR140L, VAL12D, VAL19L, VAL78L
• L-F: ARG67F, GLY66L, GLY68L, LYS31L, LYS66F, SER67L, THR51L
• H-B: ALA53H, ARG71H, ARG77B, ARG78B, ARG96H, ASN95H, ASP101H, ASP32H, ASP54H, ASP75B, GLU58H, GLU72B, GLU97H, GLY55H, GLY56B, HIS35H, ILE25B, ILE30H, ILE31B, ILE51H, ILE70B, LEU28B, LEU29H, LEU58B, LEU71B, LYS17B, LYS23B, LYS27B, LYS55B, PHE27H, PHE80B, PRO79B, SER24B, SER26B, SER28H, SER31H, SER33H, SER50B, SER52B, SER53B, SER54B, SER56H, SER73B, SER74B, SER76B, SER94H, SER98H, THR29B, THR57H, THR73H, TRP51B, TRP52H, TYR100H, TYR102H, TYR59B, TYR99H, VAL22B, VAL34H, VAL57B
• A-B: ALA49B, ALA4A, ALA57A, ALA97B, ARG35B, ARG37B, ASN107A, ASN42A, ASN70A, ASP42B, ASP66A, CYS102A, CYS36A, CYS96B, GLN34A, GLN38B, GLN3B, GLN41A, GLN49A, GLU36B, GLU46B, GLU61B, GLU67A, GLY100B, GLY107B, GLY109B, GLY35A, GLY56B, GLY60B, GLY98A, HIS60A, ILE105A, ILE2B, ILE31B, ILE63A, LEU119A, LEU1B, LEU34B, LEU39A, LEU47A, LEU48B, LEU58B, LEU69A, LYS103B, LYS111B, LYS12A, LYS13A, LYS41B, LYS43B, LYS46A, LYS55B, LYS62A, LYS68A, MET104B, MET110A, MET56A, PHE101A, PHE106B, PHE112A, PHE40A, PHE45B, PHE47B, PHE52A, PHE93B, PHE95B, PRO102B, PRO117A, PRO40B, PRO48A, PRO50A, SER101B, SER103A, SER106A, SER108A, SER113A, SER114A, SER30B, SER37A, SER43A, SER50B, SER52B, SER53B, SER54B, SER6B, THR108B, THR110B, THR29B, THR51A, THR64A, THR98B, TRP33B, TRP38A, TRP51B, TRP65A, TYR100A, TYR111A, TYR32B, TYR44B, TYR55A, TYR59B, TYR94B, TYR99A, VAL104A, VAL105B, VAL109A, VAL115A, VAL116A, VAL53A, VAL54A, VAL57B, VAL99B
• C-D: ALA100C, ALA125D, ALA130C, ALA176D, ALA222D, ALA34C, ALA43C, ALA62D, ARG142C, ARG211C, ARG38D, ARG45C, ARG96D, ASN137C, ASN138C, ASN190C, ASN210C, ASN60D, ASN95D, ASP101D, ASP130D, ASP161C, ASP165C, ASP167C, ASP167D, ASP170C, ASP1C, ASP92C, CYS128D, CYS134C, CYS142D, CYS214C, CYS88C, CYS92D, GLN105D, GLN124C, GLN179D, GLN37C, GLN38C, GLN39D, GLN46C, GLN6C, GLN90C, GLU123C, GLU213C, GLU229D, GLU46D, GLU58D, GLU6D, GLU97D, GLY101C, GLY104D, GLY106D, GLY127D, GLY128C, GLY129C, GLY129D, GLY141D, GLY158C, GLY212C, GLY41C, GLY42D, GLY44D, GLY49D, GLY50D, GLY99C, HIS172D, HIS35D, HIS49C, ILE117C, ILE2C, ILE33C, ILE48C, ILE89D, LEU124D, LEU125C, LEU140D, LEU143D, LEU160C, LEU178D, LEU179C, LEU181C, LEU186D, LEU189D, LEU45D, LEU47C, LEU54C, LEU63D, LEU89C, LEU94C, LYS103C, LYS145D, LYS169C, LYS207C, LYS221D, LYS39C, LYS3C, LYS42C, LYS43D, LYS64D, MET122C, MET175C, MET48D, PHE100D, PHE118C, PHE135C, PHE139C, PHE174D, PHE209C, PHE91D, PHE98C, PRO119C, PRO120C, PRO123D, PRO126D, PRO175D, PRO40C, PRO40D, PRO44C, SER116C, SER120D, SER121C, SER127C, SER135D, SER162C, SER165D, SER166D, SER168C, SER174C, SER176C, SER177C, SER180C, SER180D, SER191D, SER192D, SER208C, SER33D, SER56C, SER61D, SER85C, SER94D, SER98D, THR102C, THR114C, THR126C, THR131C, THR137D, THR139D, THR164C, THR172C, THR173D, THR178C, THR182C, THR188D, THR190D, THR194D, THR53C, THR57D, THR93C, THR93D, THR97C, TRP103D, TRP157D, TRP35C, TRP36D, TRP47D, TRP52D, TYR100D, TYR102D, TYR122D, TYR173C, TYR186C, TYR187D, TYR32C, TYR36C, TYR50C, TYR59D, TYR86C, TYR87C, TYR91C, TYR96C, TYR99D, VAL115C, VAL121D, VAL132C, VAL133C, VAL136C, VAL138D, VAL144D, VAL159C, VAL163C, VAL171D, VAL177D, VAL193D, VAL219D, VAL223D, VAL37D, VAL55C
• C-F: ARG77F, ARG78F, ASN28C, ASP30C, ASP75F, ASP92C, GLN27C, GLN90C, GLU21F, HIS49C, ILE25F, ILE29C, ILE2C, ILE2F, LEU94C, LYS23F, PHE80F, SER24F, SER26F, SER73F, SER76F, THR53C, THR93C, TYR32C, TYR50C, TYR91C, TYR96C, VAL22F
• D-F: ALA53D, ARG71D, ARG77F, ARG78F, ARG96D, ASN95D, ASP101D, ASP32D, ASP54D, ASP75F, GLU58D, GLU72F, GLU97D, GLY55D, GLY56F, HIS35D, ILE25F, ILE30D, ILE31F, ILE51D, ILE70F, LEU28F, LEU29D, LEU58F, LEU71F, LYS17F, LYS23F, LYS27F, LYS55F, LYS64D, PHE27D, PHE80F, PRO79F, SER24F, SER26F, SER28D, SER30F, SER31D, SER33D, SER50F, SER52F, SER53F, SER54F, SER56D, SER73F, SER74F, SER76F, SER94D, SER98D, THR29F, THR57D, THR73D, THR98F, TRP51F, TRP52D, TYR100D, TYR102D, TYR59F, TYR99D, VAL22F, VAL34D, VAL57F
• E-F: ALA49F, ALA4E, ALA57E, ALA97F, ARG35F, ARG37F, ASN107E, ASN42E, ASP42F, ASP66E, CYS102E, CYS36E, CYS96F, GLN34E, GLN38F, GLN3F, GLN41E, GLN49E, GLU36F, GLU46F, GLU61F, GLU67E, GLY100F, GLY107F, GLY109F, GLY35E, GLY56F, GLY60F, GLY98E, ILE105E, ILE2F, ILE31F, ILE63E, ILE9E, LEU119E, LEU1F, LEU34F, LEU39E, LEU47E, LEU48F, LEU58F, LEU69E, LYS103F, LYS111F, LYS12E, LYS13E, LYS41F, LYS43F, LYS46E, LYS55F, LYS62E, LYS68E, MET104F, MET110E, MET56E, PHE101E, PHE106F, PHE112E, PHE40E, PHE45F, PHE47F, PHE52E, PHE93F, PHE95F, PRO102F, PRO117E, PRO48E, PRO50E, SER101F, SER103E, SER106E, SER108E, SER113E, SER114E, SER30F, SER37E, SER43E, SER50F, SER52F, SER53F, SER54F, SER6F, THR108F, THR110F, THR29F, THR51E, THR64E, THR98F, TRP33F, TRP38E, TRP51F, TRP65E, TYR100E, TYR111E, TYR32F, TYR44F, TYR55E, TYR59F, TYR94F, TYR99E, VAL104E, VAL105F, VAL109E, VAL115E, VAL116E, VAL53E, VAL54E, VAL57F, VAL99F