3V4V

crystal structure of a4b7 headpiece complexed with fab act-1 and ro0505376

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-M
  • Int. Res.: 58
  • Norm. En. per Res.: -4.6769
• Hub Node: A(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	-35.5686	3.6273	-372.386	-404.3273	150	23	6	16934	0	28	23
A-H	0.0	0.0	-0.0363	-0.0363	5	0	0	7	0	0	0
A-C	-32.6032	4.9756	-72.6151	-100.2426	54	4	0	3002	0	6	7
B-H	-32.8848	-44.3237	-189.318	-266.5265	57	4	1	5814	3	18	10
B-L	-15.8292	2.0356	-31.1726	-44.9663	21	1	0	1161	0	2	4
B-N	-2.2658	7.758	-22.3233	-16.8311	48	2	0	2021	0	16	14
H-L	-39.0681	-22.0079	-486.879	-547.955	189	21	10	18759	2	17	8
H-N	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	0	0
L-D	-9.0454	14.0561	-22.0976	-17.0869	39	1	0	1377	0	11	14
L-N	-6.0794	-8.0146	-75.4292	-89.5232	49	12	0	2779	0	2	4
C-D	-52.014	3.3448	-376.812	-425.4812	148	14	6	16566	0	26	24
C-M	0.0	0.0	-0.2664	-0.2664	7	0	0	38	0	0	0
D-M	-39.7654	-51.8465	-179.651	-271.2629	58	9	0	5660	3	18	10
D-N	0.0	1.9133	-25.4676	-23.5543	19	1	0	988	0	2	4
M-N	-41.1233	-21.3978	-505.064	-567.5851	187	26	12	19445	2	17	8

Interface residues

• A-B: ALA182A, ALA275A, ALA276B, ALA315B, ALA317B, ALA332A, ALA333B, ARG114A, ARG301A, ARG334A, ARG421A, ASN117A, ASN123A, ASN125A, ASN16A, ASN235B, ASN91A, ASP237B, ASP271B, ASP278B, ASP289B, ASP307B, ASP362A, CYS165A, GLN166A, GLN241A, GLN244A, GLN297A, GLN313B, GLN316B, GLN338B, GLN359A, GLN399A, GLU124A, GLU243A, GLU302A, GLU303A, GLU337A, GLU339B, GLU88A, GLY159A, GLY168A, GLY184A, GLY190A, GLY215A, GLY219A, GLY270A, GLY277B, GLY279B, GLY282B, GLY283B, GLY290B, GLY312B, HIS113A, HIS274B, ILE118A, ILE121A, ILE169A, ILE245A, ILE284B, ILE300A, ILE344B, LEU127A, LEU183B, LEU18A, LEU193B, LEU236B, LEU247B, LEU251B, LEU269A, LEU281B, LEU340B, LEU343B, LEU363A, LEU381B, LYS116A, LYS122A, LYS126A, LYS192B, LYS265A, LYS268A, LYS280B, LYS342B, MET286B, MET296A, MET396A, PHE158A, PHE185B, PHE214A, PHE243B, PHE273B, PHE285B, PHE306B, PHE420A, PRO128A, PRO183A, PRO184B, PRO190B, PRO239B, PRO240A, PRO287B, PRO295A, PRO309B, PRO335B, PRO358A, PRO39A, SER164A, SER170A, SER171A, SER185A, SER187B, SER191B, SER216A, SER221A, SER22A, SER238B, SER271A, SER276A, SER288B, SER298A, SER310B, SER341B, SER380B, SER395A, THR181B, THR188B, THR272B, THR275B, THR299A, THR40A, THR97A, TRP115A, TRP188A, TRP93A, TYR120A, TYR187A, TYR217A, TYR21A, TYR220A, TYR272A, TYR308B, TYR331A, TYR337B, VAL182B, VAL186B, VAL189B, VAL311B, VAL314B, VAL336B, VAL96A
• A-H: ASN123A, GLY26H, THR28H, TYR27H, TYR32H
• A-C: ALA41A, ALA41C, ALA45A, ALA45C, ALA47A, ALA47C, ARG57A, ARG57C, ASN16A, ASN16C, ASN42A, ASN42C, ASN46A, ASN46C, ASN51A, ASN51C, ASP423A, ASP423C, CYS68A, CYS68C, GLN12A, GLN12C, GLN70A, GLN70C, GLU69A, GLU69C, GLY13A, GLY13C, GLY65A, GLY65C, HIS15A, HIS15C, LEU44A, LEU44C, LYS62A, LYS62C, PRO14A, PRO14C, PRO64A, PRO64C, PRO76A, PRO76C, SER48A, SER48C, THR17A, THR17C, THR67A, THR67C, TRP43A, TRP43C, TYR56A, TYR56C, VAL49A, VAL49C
• B-H: ALA107H, ARG194B, ARG200B, ARG203B, ARG229B, ARG98H, ASN57H, ASP102H, ASP105H, ASP109H, ASP52H, CYS197B, CYS204B, GLN205B, GLN230B, GLU202B, GLU226B, GLU55H, GLY100H, GLY103H, GLY99H, HIS195B, HIS211B, HIS35H, ILE51H, LEU141B, LEU149B, LEU193B, LEU201B, LYS146B, LYS192B, MET34H, PHE208B, PHE29H, PRO190B, PRO196B, PRO198B, PRO207B, PRO53H, SER191B, SER206B, SER231B, SER233B, SER31H, SER54H, SER56H, THR199B, THR28H, THR30H, TRP104H, TRP33H, TYR101H, TYR106H, TYR27H, TYR32H, VAL213B, VAL232B
• B-L: ALA30L, ARG194B, ARG200B, ARG203B, ARG225B, ARG229B, ASN35L, ASN58L, GLN230B, GLU202B, GLU226B, GLY228B, GLY34L, LYS31L, PHE60L, SER231B, SER32L, SER61L, TYR33L, TYR37L, TYR54L
• B-N: ALA114N, ALA222B, ARG171B, ARG225B, ARG229B, ARG66N, ASN297B, ASP17N, ASP219B, ASP295B, ASP65N, GLN18N, GLN230B, GLN255B, GLU226B, GLU254B, GLY16N, GLY218B, GLY257B, GLY298B, HIS211B, HIS212B, ILE256B, ILE80N, ILE83N, LEU11N, LEU214B, LEU216B, LEU294B, LEU299B, LYS112N, LYS84N, PHE15N, PHE67N, PRO12N, PRO64N, PRO85N, SER14N, SER20N, SER215B, SER296B, SER68N, SER81N, THR217B, THR82N, VAL13N, VAL19N, VAL213B
• H-L: ALA107H, ALA133H, ALA135L, ALA176H, ALA97H, ARG196H, ARG98H, ASN142L, ASN143L, ASN166L, ASN35L, ASN58L, ASN59H, ASN61H, ASP102H, ASP105H, ASP109H, ASP170L, ASP172L, ASP175L, ASP1L, CYS139L, CYS148H, CYS93L, CYS96H, GLN113H, GLN129L, GLN39H, GLN3H, GLN43H, GLN47L, GLN50L, GLN62H, GLN6H, GLN95L, GLN99L, GLU128L, GLU179H, GLU46H, GLU50H, GLY100H, GLY103H, GLY104L, GLY105L, GLY106L, GLY112H, GLY114H, GLY133L, GLY134L, GLY147H, GLY152H, GLY163L, GLY170H, GLY34L, GLY42H, GLY44H, GLY46L, GLY49H, GLY55L, GLY62L, GLY96L, GLY99H, HIS172H, HIS35H, HIS43L, HIS98L, ILE108H, ILE122L, ILE218H, ILE48H, ILE53L, ILE56L, LEU130L, LEU132H, LEU141L, LEU146H, LEU149H, LEU165L, LEU178H, LEU182H, LEU184L, LEU185H, LEU186L, LEU38L, LEU45H, LEU4H, LEU51L, LEU52L, LEU94L, LYS151H, LYS174L, LYS212L, LYS216H, LYS217H, LYS31L, LYS38H, LYS44L, LYS63H, MET143H, MET180L, MET90L, PHE103L, PHE123L, PHE140L, PHE144L, PHE174H, PHE214L, PHE60L, PHE64H, PRO100L, PRO124L, PRO125L, PRO131H, PRO134H, PRO175H, PRO45L, PRO49L, SER121L, SER126L, SER127L, SER128H, SER132L, SER136L, SER142H, SER167L, SER168H, SER169H, SER179L, SER180H, SER181L, SER182L, SER186H, SER187H, SER188H, SER39L, SER48L, SER57L, SER61L, THR102L, THR119L, THR131L, THR145H, THR169L, THR173H, THR177L, THR183L, THR184H, THR185L, THR187L, THR190H, THR36L, THR97L, TRP104H, TRP111H, TRP162H, TRP168L, TRP33H, TRP36H, TRP40L, TRP47H, TYR101H, TYR101L, TYR106H, TYR110H, TYR130H, TYR178L, TYR183H, TYR32H, TYR33L, TYR37L, TYR41L, TYR54L, TYR60H, TYR91L, TYR92L, TYR95H, VAL120L, VAL129H, VAL137L, VAL138L, VAL144H, VAL150H, VAL164L, VAL171H, VAL177H, VAL189H, VAL2H, VAL37H, VAL93H
• H-N: GLN18N, TRP104H
• L-D: ALA222D, ARG171D, ARG225D, ARG229D, ARG66L, ASN297D, ASP17L, ASP219D, ASP295D, ASP65L, GLN18L, GLN255D, GLU226D, GLU254D, GLY16L, GLY218D, GLY257D, GLY298D, HIS212D, ILE256D, LEU11L, LEU214D, LEU216D, LEU294D, LYS112L, LYS84L, PHE15L, PHE67L, PRO64L, SER14L, SER20L, SER215D, SER296D, SER68L, SER81L, THR217D, THR82L, VAL13L, VAL213D
• L-N: ALA30L, ALA30N, ARG24L, ARG24N, ASN35L, ASN35N, ASP75L, ASP75N, GLN18L, GLN18N, GLN27L, GLN27N, GLY34L, GLY34N, GLY69N, GLY71L, GLY71N, GLY73L, GLY73N, ILE56L, ILE56N, LEU29L, LEU29N, LEU78N, LYS79L, LYS79N, PHE76L, PHE76N, SER20L, SER22L, SER22N, SER25L, SER25N, SER26L, SER26N, SER28L, SER28N, SER70L, SER70N, SER72L, SER72N, THR36L, THR36N, THR74L, THR74N, THR77L, THR77N, TYR33L, TYR33N
• C-D: ALA182C, ALA275C, ALA276D, ALA315D, ALA317D, ALA332C, ALA333D, ARG114C, ARG200D, ARG301C, ARG334C, ARG421C, ASN117C, ASN123C, ASN125C, ASN16C, ASN235D, ASN91C, ASP237D, ASP278D, ASP289D, ASP307D, ASP362C, CYS165C, GLN166C, GLN241C, GLN244C, GLN297C, GLN313D, GLN316D, GLN338D, GLN359C, GLN399C, GLU124C, GLU243C, GLU302C, GLU303C, GLU337C, GLU339D, GLU88C, GLY159C, GLY168C, GLY184C, GLY190C, GLY215C, GLY219C, GLY270C, GLY277D, GLY279D, GLY282D, GLY283D, GLY290D, GLY312D, HIS113C, HIS274D, ILE118C, ILE121C, ILE169C, ILE245C, ILE284D, ILE300C, ILE344D, LEU127C, LEU183D, LEU18C, LEU193D, LEU236D, LEU247D, LEU251D, LEU269C, LEU281D, LEU340D, LEU343D, LEU363C, LYS116C, LYS122C, LYS126C, LYS192D, LYS265C, LYS268C, LYS280D, LYS342D, MET286D, MET296C, MET396C, PHE158C, PHE185D, PHE214C, PHE243D, PHE273D, PHE285D, PHE306D, PHE420C, PRO128C, PRO183C, PRO184D, PRO190D, PRO239D, PRO240C, PRO287D, PRO295C, PRO309D, PRO335D, PRO358C, PRO39C, SER164C, SER170C, SER171C, SER185C, SER187D, SER191D, SER216C, SER221C, SER22C, SER238D, SER271C, SER276C, SER288D, SER298C, SER310D, SER341D, SER395C, THR181D, THR188D, THR272D, THR275D, THR299C, THR40C, THR97C, TRP115C, TRP188C, TRP93C, TYR120C, TYR187C, TYR217C, TYR21C, TYR220C, TYR272C, TYR308D, TYR331C, TYR337D, VAL182D, VAL186D, VAL189D, VAL311D, VAL314D, VAL336D, VAL96C
• C-M: ASN123C, GLN1M, GLY26M, LYS122C, THR28M, TYR27M, TYR32M
• D-M: ALA107M, ARG194D, ARG200D, ARG203D, ARG229D, ARG98M, ASN57M, ASP102M, ASP105M, ASP109M, ASP52M, CYS197D, CYS204D, GLN205D, GLN230D, GLU202D, GLU226D, GLU55M, GLY100M, GLY103M, GLY228D, GLY99M, HIS195D, HIS211D, HIS35M, ILE51M, LEU141D, LEU149D, LEU193D, LEU201D, LYS146D, LYS192D, MET34M, PHE208D, PHE29M, PRO190D, PRO196D, PRO198D, PRO207D, PRO53M, SER191D, SER206D, SER231D, SER233D, SER31M, SER54M, SER56M, THR199D, THR28M, THR30M, TRP104M, TRP33M, TYR101M, TYR106M, TYR27M, TYR32M, VAL213D, VAL232D
• D-N: ARG194D, ARG203D, ARG225D, ARG229D, ASN35N, ASN58N, CYS204D, GLN230D, GLU202D, GLU226D, GLY228D, GLY34N, LYS31N, SER231D, SER32N, SER61N, TYR33N, TYR37N, TYR54N
• M-N: ALA107M, ALA133M, ALA135N, ALA176M, ALA97M, ARG196M, ARG98M, ASN141M, ASN142N, ASN143N, ASN166N, ASN35N, ASN58N, ASN59M, ASN61M, ASP102M, ASP105M, ASP109M, ASP170N, ASP172N, ASP175N, ASP1N, CYS139N, CYS148M, CYS93N, CYS96M, GLN113M, GLN129N, GLN1M, GLN39M, GLN43M, GLN47N, GLN50N, GLN62M, GLN6M, GLN95N, GLN99N, GLU128N, GLU179M, GLU46M, GLU50M, GLY100M, GLY103M, GLY104N, GLY105N, GLY106N, GLY112M, GLY114M, GLY134N, GLY147M, GLY152M, GLY163N, GLY170M, GLY34N, GLY42M, GLY44M, GLY46N, GLY49M, GLY55N, GLY62N, GLY96N, GLY99M, HIS172M, HIS35M, HIS43N, HIS98N, ILE108M, ILE122N, ILE218M, ILE48M, ILE53N, ILE56N, LEU130N, LEU132M, LEU141N, LEU146M, LEU149M, LEU165N, LEU178M, LEU182M, LEU184N, LEU185M, LEU186N, LEU38N, LEU45M, LEU4M, LEU51N, LEU52N, LEU94N, LYS151M, LYS174N, LYS212N, LYS216M, LYS217M, LYS31N, LYS38M, LYS44N, LYS63M, MET143M, MET180N, MET90N, PHE103N, PHE123N, PHE140N, PHE144N, PHE174M, PHE214N, PHE60N, PHE64M, PRO100N, PRO124N, PRO125N, PRO131M, PRO134M, PRO175M, PRO49N, SER121N, SER126N, SER127N, SER128M, SER132N, SER136N, SER142M, SER167N, SER168M, SER169M, SER179N, SER180M, SER181N, SER182N, SER186M, SER187M, SER188M, SER39N, SER48N, SER57N, SER61N, THR102N, THR119N, THR131N, THR145M, THR169N, THR173M, THR177N, THR183N, THR184M, THR185N, THR190M, THR36N, THR97N, TRP104M, TRP111M, TRP162M, TRP168N, TRP33M, TRP36M, TRP40N, TRP47M, TYR101M, TYR101N, TYR106M, TYR110M, TYR130M, TYR178N, TYR183M, TYR32M, TYR33N, TYR37N, TYR41N, TYR54N, TYR60M, TYR91N, TYR92N, TYR95M, VAL120N, VAL129M, VAL137N, VAL138N, VAL144M, VAL150M, VAL164N, VAL171M, VAL177M, VAL189M, VAL2M, VAL37M, VAL93M