3UBX

crystal structure of the mouse cd1d-c20:2-agalcer-l363 mab fab complex

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 139
  • Norm. En. per Res.: -3.4704
• 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	-38.8299	-81.9838	-361.566	-482.3796	139	14	6	12851	6	43	27
A-L	0.0	-17.4752	-46.5098	-63.985	48	1	2	2333	3	11	5
A-H	-20.2604	-37.5078	-115.225	-172.9932	57	5	2	4057	1	7	6
A-G	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
D-E	-17.1067	-89.71	-361.496	-468.3127	138	11	6	12614	6	43	26
D-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
D-I	0.0	-16.506	-47.7488	-64.2548	49	2	2	2353	3	10	5
D-G	-18.5034	-36.4425	-110.382	-165.3279	57	4	2	4017	1	7	6
L-H	-69.447	23.4228	165.372	119.3478	197	25	15	21469	2	11	14
L-I	-28.5481	-47.1275	-114.628	-190.3035	65	9	3	5388	4	22	23
L-G	0.0	0.0	-0.013	-0.013	4	0	0	14	0	0	0
H-I	0.0	0.0	-0.0168	-0.0168	6	0	0	19	0	0	0
I-G	-55.555	15.277	183.496	143.218	195	18	15	21223	2	11	14

Interface residues

• A-B: ALA102A, ALA119A, ALA191A, ALA19A, ALA241A, ALA66B, ALA85B, ARG11A, ARG127A, ARG12B, ARG25A, ARG39A, ARG97B, ASN21B, ASN240A, ASN24B, ASP236A, ASP242A, ASP27A, ASP34A, ASP53B, ASP59B, ASP93A, ASP96B, ASP98B, CYS12A, CYS25B, GLN121A, GLN14A, GLN248A, GLN29B, GLN2B, GLN36A, GLN8B, GLN99A, GLU16B, GLU187A, GLU243A, GLU50B, GLU69B, GLU97A, GLY122A, GLY212A, GLY235A, GLY33A, HIS117A, HIS13B, HIS209A, HIS282A, HIS284A, HIS31B, HIS34B, HIS38A, HIS67B, ILE1B, ILE22B, ILE64B, ILE7B, ILE96A, ILE98A, LEU100A, LEU116A, LEU13A, LEU193A, LEU206A, LEU238A, LEU23B, LEU247A, LEU277A, LEU65B, LYS123A, LYS185A, LYS188A, LYS216A, LYS3B, LYS58B, MET15A, MET51B, MET54B, MET99B, PHE115A, PHE120A, PHE18A, PHE213A, PHE237A, PHE30B, PHE56B, PHE62B, PRO14B, PRO15B, PRO189A, PRO239A, PRO32B, PRO33B, PRO95A, SER101A, SER11B, SER16A, SER17A, SER194A, SER195A, SER211A, SER24A, SER28A, SER41A, SER48A, SER52B, SER55B, SER57B, SER61B, THR244A, THR28B, THR50A, THR68B, THR9A, TRP192A, TRP23A, TRP245A, TRP279A, TRP31A, TRP40A, TRP60B, TRP95B, TYR10B, TYR124A, TYR214A, TYR246A, TYR26B, TYR63B, VAL118A, VAL125A, VAL126A, VAL190A, VAL207A, VAL210A, VAL27B, VAL29A, VAL30A, VAL9B
• A-L: ALA152A, ALA158A, ALA51L, ARG32L, ARG74A, ARG79A, ASN31L, ASP153A, ASP28L, ASP80A, GLN154A, GLN71A, GLU27L, GLU55L, GLU83A, GLY155A, GLY50L, GLY66L, GLY68L, HIS68A, ILE29L, ILE2L, LEU150A, LEU54L, LEU84A, LYS86A, MET69A, PHE77A, SER157A, SER49L, SER53L, SER67L, SER76A, SER93L, SER94L, THR156A, THR159A, THR52L, THR56L, THR78A, TRP92L, TYR30L, TYR71L, TYR73A, TYR91L, VAL149A, VAL72A, VAL75A
• A-H: ALA100H, ALA105H, ALA152A, ALA99H, ARG103H, ARG21A, ARG74A, ARG79A, ASN151A, ASN31H, ASN52H, ASP144A, ASP153A, ASP80A, GLN154A, GLN82A, GLU57H, GLU83A, GLU92A, GLY101H, GLY155A, GLY33H, HIS35H, ILE102H, ILE2H, ILE81A, LEU145A, LEU150A, LEU84A, LYS148A, LYS86A, LYS91A, MET87A, MET88A, PHE77A, PRO146A, SER28H, SER76A, SER89A, THR156A, THR30H, THR53H, THR55H, THR59H, THR78A, TRP104H, TRP106H, TRP109H, TRP50H, TYR27H, TYR32H, TYR54H, TYR73A, VAL149A, VAL72A, VAL75A, VAL85A
• A-G: SER193G, THR131A
• D-E: ALA102D, ALA119D, ALA191D, ALA19D, ALA241D, ALA66E, ARG11D, ARG127D, ARG12E, ARG25D, ARG39D, ARG97E, ASN21E, ASN240D, ASN24E, ASP236D, ASP242D, ASP27D, ASP34D, ASP53E, ASP59E, ASP96E, ASP98E, CYS12D, CYS25E, GLN121D, GLN14D, GLN248D, GLN29E, GLN2E, GLN36D, GLN6E, GLN8E, GLN99D, GLU16E, GLU187D, GLU243D, GLU50E, GLU69E, GLU97D, GLY122D, GLY212D, GLY235D, HIS117D, HIS13E, HIS209D, HIS282D, HIS284D, HIS31E, HIS34E, HIS38D, HIS67E, ILE22E, ILE64E, ILE7E, ILE96D, ILE98D, LEU100D, LEU116D, LEU13D, LEU193D, LEU206D, LEU238D, LEU23E, LEU247D, LEU277D, LEU65E, LYS123D, LYS185D, LYS188D, LYS216D, LYS3E, LYS58E, MET15D, MET51E, MET54E, MET99E, PHE115D, PHE120D, PHE18D, PHE213D, PHE237D, PHE30E, PHE56E, PHE62E, PRO14E, PRO15E, PRO189D, PRO239D, PRO32E, PRO33E, PRO95D, SER101D, SER11E, SER16D, SER17D, SER194D, SER195D, SER211D, SER24D, SER28D, SER41D, SER48D, SER52E, SER55E, SER57E, SER61E, THR244D, THR28E, THR50D, THR68E, TRP192D, TRP23D, TRP245D, TRP279D, TRP31D, TRP40D, TRP60E, TRP95E, TYR10E, TYR124D, TYR214D, TYR246D, TYR26E, TYR63E, TYR94E, VAL118D, VAL125D, VAL126D, VAL136D, VAL190D, VAL196D, VAL207D, VAL210D, VAL27E, VAL29D, VAL30D, VAL9E
• D-H: SER193H, THR131D
• D-I: ALA152D, ALA158D, ALA51I, ARG32I, ARG74D, ARG79D, ASN31I, ASP153D, ASP28I, ASP80D, GLN154D, GLN71D, GLU27I, GLU55I, GLU83D, GLY155D, GLY50I, GLY66I, GLY68I, HIS68D, ILE29I, ILE2I, ILE81D, LEU150D, LEU54I, LEU84D, LYS69I, LYS86D, MET69D, PHE77D, SER49I, SER53I, SER67I, SER76D, SER93I, SER94I, THR156D, THR159D, THR52I, THR56I, THR78D, TRP92I, TYR30I, TYR71I, TYR73D, TYR91I, VAL149D, VAL72D, VAL75D
• D-G: ALA100G, ALA105G, ALA152D, ALA99G, ARG103G, ARG21D, ARG74D, ARG79D, ASN151D, ASN31G, ASN52G, ASP144D, ASP153D, ASP80D, GLN154D, GLN82D, GLU57G, GLU83D, GLU92D, GLY101G, GLY155D, GLY33G, HIS35G, ILE102G, ILE2G, ILE81D, LEU145D, LEU150D, LEU84D, LYS148D, LYS86D, LYS91D, MET87D, MET88D, PHE77D, PRO146D, SER28G, SER76D, SER89D, THR156D, THR30G, THR55G, THR59G, THR78D, TRP104G, TRP106G, TRP109G, TRP142D, TRP50G, TYR27G, TYR32G, TYR54G, TYR73D, VAL149D, VAL72D, VAL75D, VAL85D
• L-H: ALA100H, ALA100L, ALA105H, ALA108H, ALA130L, ALA132H, ALA175H, ALA34L, ALA51L, ALA61H, ALA97H, ALA99H, ARG103H, ARG211L, ARG220H, ARG32L, ARG45L, ASN137L, ASN138L, ASN161L, ASN210L, ASN212L, ASN42L, ASP165L, ASP167L, ASP170L, ASP1L, ASP214H, ASP62H, ASP63H, CYS134L, CYS135H, CYS147H, CYS214L, CYS88L, CYS96H, GLN112H, GLN124L, GLN178H, GLN37L, GLN38L, GLN39H, GLN6H, GLN89L, GLU123L, GLU213L, GLU218H, GLU55L, GLY101H, GLY101L, GLY111H, GLY113H, GLY128L, GLY129L, GLY136H, GLY140H, GLY146H, GLY158L, GLY169H, GLY221H, GLY41L, GLY42H, GLY44H, GLY49H, GLY50L, GLY99L, HIS171H, HIS35H, HIS90L, ILE102H, ILE117L, ILE217H, ILE29L, ILE2L, ILE33L, ILE48L, LEU125L, LEU131H, LEU136L, LEU145H, LEU148H, LEU160L, LEU177H, LEU179L, LEU181H, LEU181L, LEU184H, LEU45H, LEU46L, LEU47L, LEU4H, LEU95H, LEU96L, LYS103L, LYS150H, LYS169L, LYS207L, LYS215H, LYS216H, LYS38H, LYS43H, LYS46H, LYS65H, MET175L, PHE107H, PHE118L, PHE135L, PHE139L, PHE173H, PHE209L, PHE64H, PHE98L, PRO119L, PRO120L, PRO130H, PRO133H, PRO174H, PRO219H, PRO222H, PRO40L, PRO44L, PRO95L, SER116L, SER121L, SER122L, SER127H, SER127L, SER131L, SER142H, SER162L, SER168H, SER174L, SER176L, SER177L, SER179H, SER185H, SER186H, SER187H, SER208L, SER49L, SER53L, SER93L, SER94L, THR114L, THR126L, THR138H, THR139H, THR144H, THR164L, THR172H, THR172L, THR178L, THR180L, THR183H, THR189H, THR59H, THR85L, THR93H, THR97L, TRP104H, TRP106H, TRP109H, TRP110H, TRP161H, TRP163L, TRP195H, TRP35L, TRP36H, TRP47H, TRP50H, TRP92L, TYR129H, TYR173L, TYR182H, TYR186L, TYR192L, TYR30L, TYR36L, TYR60H, TYR86L, TYR87L, TYR91L, VAL115L, VAL128H, VAL132L, VAL133L, VAL134H, VAL143H, VAL149H, VAL159L, VAL170H, VAL176H, VAL188H, VAL213H, VAL37H, VAL43L, VAL48H
• L-I: ALA109I, ALA109L, ALA111I, ALA111L, ALA19I, ALA19L, ARG108I, ARG108L, ARG18I, ARG18L, ARG61I, ARG61L, ASN138I, ASN138L, ASP110I, ASP110L, ASP167I, ASP167L, ASP170I, ASP170L, ASP17I, ASP17L, ASP82L, GLN166I, GLN166L, GLN79I, GLN79L, GLU81I, GLU81L, GLY16I, GLY16L, ILE75I, ILE75L, LEU106I, LEU106L, LEU15I, LEU15L, LEU78I, LEU78L, LYS107I, LYS107L, LYS169I, LYS169L, PRO59I, PRO59L, SER14I, SER14L, SER168I, SER168L, SER171I, SER171L, SER77I, SER77L, THR172I, THR172L, THR76I, THR76L, THR80I, THR80L, TYR140I, TYR140L, VAL13I, VAL13L, VAL83I, VAL83L
• L-G: SER142G, SER60L, THR191G, THR56L
• H-I: SER141H, SER142H, SER193H, SER60I, THR191H, THR56I
• I-G: ALA100G, ALA100I, ALA105G, ALA108G, ALA130I, ALA132G, ALA175G, ALA34I, ALA51I, ALA61G, ALA97G, ALA99G, ARG103G, ARG211I, ARG220G, ARG32I, ARG45I, ASN137I, ASN138I, ASN161I, ASN210I, ASN212I, ASN42I, ASP165I, ASP167I, ASP170I, ASP1I, ASP214G, ASP62G, ASP63G, CYS134I, CYS135G, CYS147G, CYS214I, CYS88I, CYS96G, GLN112G, GLN124I, GLN178G, GLN37I, GLN38I, GLN39G, GLN6G, GLN89I, GLU123I, GLU213I, GLU55I, GLY101G, GLY101I, GLY111G, GLY113G, GLY128I, GLY129I, GLY136G, GLY140G, GLY146G, GLY158I, GLY169G, GLY221G, GLY41I, GLY42G, GLY44G, GLY49G, GLY50I, GLY99I, HIS171G, HIS35G, HIS90I, ILE102G, ILE117I, ILE217G, ILE29I, ILE2I, ILE33I, ILE48I, LEU125I, LEU131G, LEU136I, LEU145G, LEU148G, LEU160I, LEU177G, LEU179I, LEU181G, LEU181I, LEU184G, LEU45G, LEU46I, LEU47I, LEU4G, LEU95G, LEU96I, LYS103I, LYS150G, LYS169I, LYS207I, LYS215G, LYS216G, LYS38G, LYS39I, LYS43G, LYS46G, LYS65G, MET175I, PHE107G, PHE118I, PHE135I, PHE139I, PHE173G, PHE209I, PHE64G, PHE98I, PRO119I, PRO120I, PRO130G, PRO133G, PRO174G, PRO222G, PRO40I, PRO44I, PRO95I, SER116I, SER121I, SER122I, SER127G, SER127I, SER131I, SER142G, SER162I, SER168G, SER174I, SER176I, SER177I, SER179G, SER185G, SER186G, SER187G, SER208I, SER49I, SER53I, SER93I, SER94I, THR114I, THR126I, THR139G, THR144G, THR164I, THR172G, THR172I, THR178I, THR180I, THR183G, THR189G, THR59G, THR85I, THR93G, THR97I, TRP104G, TRP106G, TRP109G, TRP110G, TRP161G, TRP163I, TRP195G, TRP35I, TRP36G, TRP47G, TRP50G, TRP92I, TYR129G, TYR173I, TYR182G, TYR186I, TYR192I, TYR30I, TYR36I, TYR60G, TYR86I, TYR87I, TYR91I, VAL115I, VAL128G, VAL132I, VAL133I, VAL134G, VAL143G, VAL149G, VAL159I, VAL170G, VAL176G, VAL188G, VAL213G, VAL37G, VAL43I, VAL48G