3IFP

x-ray structure of amyloid beta peptide:antibody (abeta1- 7:12b4) complex

• Total interactions analyzed: 66
• Total true interactions: 22
• Strongest Interaction:
  • Chains: D-R
  • Int. Res.: 23
  • Norm. En. per Res.: -6.8203
• 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
H-L	-36.9123	-18.7239	-479.866	-535.5022	198	15	9	19471	5	28	20
H-P	-24.0184	-56.8882	-91.3968	-172.3034	34	5	0	3327	7	19	20
H-E	0.0	0.0	-0.315	-0.315	11	0	0	62	0	0	2
H-F	0.0	0.0	-12.6057	-12.6057	22	0	0	860	0	2	0
L-P	-34.3019	-26.1493	-95.0014	-155.4526	23	3	3	2746	2	5	6
L-D	0.0	-3.6749	-32.1043	-35.7792	59	0	0	2346	0	12	9
L-E	0.0	0.0	-13.026	-13.026	20	0	0	875	0	2	0
L-F	0.0	21.3632	-54.0626	-32.6994	53	4	2	3356	0	32	34
A-B	-38.5462	-18.9297	-470.417	-527.8929	190	16	9	18993	5	28	20
A-Q	-20.999	-18.7562	-97.1704	-136.9256	34	4	0	3319	7	18	20
A-C	0.0	0.0	-0.2024	-0.2024	12	0	0	54	0	0	4
A-D	0.0	-16.2099	-26.8415	-43.0514	20	2	0	1401	0	8	10
B-Q	-34.9084	-26.56	-94.1755	-155.6438	23	3	3	2715	2	5	6
B-C	0.0	-16.2626	-38.2228	-54.4854	21	1	0	1540	0	8	10
B-D	0.0	0.0	-5.5956	-5.5956	10	0	0	439	1	6	10
B-F	0.0	-4.0022	-31.8405	-35.8427	55	1	0	2322	0	12	9
C-D	-38.8938	-19.1376	-472.372	-530.4034	190	18	9	19064	5	28	20
C-R	-21.6037	-19.0095	-96.274	-136.8872	34	4	0	3320	7	18	20
D-R	-34.2138	-27.182	-95.4712	-156.8669	23	3	3	2729	2	5	6
E-F	-38.8085	-19.4765	-473.252	-531.537	191	14	9	19033	5	28	20
E-S	-20.8178	-30.1256	-80.4505	-131.3939	33	4	0	2889	7	14	15
F-S	-34.4331	-20.0391	-90.82	-145.2922	22	2	3	2541	2	3	6

Interface residues

• H-L: ALA105L, ALA135H, ALA135L, ALA139H, ALA140H, ALA178H, ALA51H, ALA98H, ARG100H, ARG101H, ARG216L, ARG223H, ARG40H, ARG59L, ARG60H, ARG99H, ASN142L, ASN143L, ASN166L, ASN215L, ASN217L, ASN33L, ASN35L, ASN58L, ASN62H, ASP105H, ASP108H, ASP111H, ASP170L, ASP172L, ASP175L, ASP1L, CYS139L, CYS150H, CYS93L, CYS97H, GLN115H, GLN129L, GLN141H, GLN181H, GLN41H, GLN43L, GLN47L, GLN6L, GLN95L, GLU107H, GLU128L, GLU218L, GLU39L, GLU48H, GLU6H, GLY104L, GLY106L, GLY114H, GLY116H, GLY133L, GLY134L, GLY137H, GLY149H, GLY163L, GLY172H, GLY44H, GLY46H, GLY46L, GLY96L, HIS174H, HIS31L, HIS52H, HIS98L, ILE102H, ILE103H, ILE122L, ILE220H, ILE39H, ILE53L, LEU101L, LEU130L, LEU134H, LEU141L, LEU148H, LEU151H, LEU165L, LEU180H, LEU184H, LEU184L, LEU186L, LEU187H, LEU38L, LEU42L, LEU47H, LEU4H, LEU50H, LEU51L, LEU52L, LEU65H, LYS108L, LYS153H, LYS174L, LYS212L, LYS218H, LYS219H, LYS44L, LYS45H, LYS50L, LYS55L, LYS66H, MET145H, MET180L, PHE103L, PHE110H, PHE123L, PHE140L, PHE144L, PHE176H, PHE214L, PHE60L, PHE94L, PRO100L, PRO124L, PRO125L, PRO133H, PRO136H, PRO177H, PRO49L, PRO63H, SER121L, SER126L, SER127L, SER130H, SER132L, SER136L, SER138H, SER167L, SER170H, SER171H, SER179L, SER181L, SER182H, SER182L, SER188H, SER189H, SER190H, SER213L, SER37H, SER48L, SER61L, SER64H, SER97L, THR102L, THR119L, THR131L, THR147H, THR169L, THR175H, THR177L, THR183L, THR185L, THR186H, THR192H, THR36L, THR94H, TRP113H, TRP164H, TRP168L, TRP198H, TRP38H, TRP40L, TRP49H, TYR104H, TYR109H, TYR112H, TYR132H, TYR178L, TYR185H, TYR191L, TYR37L, TYR41L, TYR54H, TYR54L, TYR61H, TYR91L, TYR92L, TYR96H, VAL106H, VAL120L, VAL131H, VAL137L, VAL138L, VAL146H, VAL152H, VAL164L, VAL173H, VAL179H, VAL191H, VAL216H, VAL221H, VAL90L, VAL99L
• H-P: ALA2P, ALA51H, ARG100H, ARG101H, ARG5P, ARG60H, ASN32H, ASP105H, ASP108H, ASP56H, ASP58H, ASP7P, GLU3P, GLU57H, GLY33H, GLY35H, HIS52H, HIS6P, ILE102H, ILE103H, ILE53H, LYS59H, MET34H, PHE110H, PHE4P, PRO63H, SER37H, TRP49H, TRP55H, TYR104H, TYR109H, TYR54H, TYR61H, VAL36H
• H-E: GLU201E, GLU201H, SER196E, SER196H, THR197E, THR197H, THR3E, TYR112E, TYR112H, VAL2E, VAL2H
• H-F: ARG59F, ARG66F, ASN143H, ASP65F, GLN47F, GLU86F, GLY172H, GLY62F, LYS44F, MET145H, PHE60F, PRO194H, PRO64F, SER144H, SER171H, SER195H, SER196H, SER61F, THR197H, VAL146H, VAL193H, VAL63F
• L-P: ALA2P, ARG5P, ASN33L, ASN35L, ASP7P, GLN95L, GLU39L, GLU3P, GLY34L, GLY96L, HIS31L, HIS6P, HIS98L, ILE29L, LEU101L, PHE4P, PHE94L, PRO100L, SER32L, SER97L, TYR37L, VAL30L, VAL99L
• L-D: ARG24D, ARG24L, ASN150D, ASN28D, ASP115D, ASP148D, ASP75D, ASP75L, CYS23L, GLN27D, GLU159L, GLU200L, GLY71D, GLY73D, HIS203D, ILE149D, ILE210L, ILE21L, LEU11L, LEU9L, LYS112D, LYS112L, LYS147D, LYS152L, LYS154L, LYS204D, LYS204L, LYS212L, LYS79L, PHE76D, PHE76L, PRO12L, PRO146D, PRO209L, PRO8L, SER10L, SER206D, SER206L, SER208L, SER20L, SER213L, SER22D, SER22L, SER70D, SER72D, THR198L, THR202D, THR202L, THR205D, THR207D, THR207L, THR5L, THR74D, THR77D, THR77L, THR7D, THR7L, VAL211L, VAL30D
• L-E: ARG59L, ARG66L, ASP65L, GLN47L, GLU86L, GLY172E, GLY62L, LYS44L, MET145E, PHE60L, PRO194E, PRO64L, SER144E, SER171E, SER195E, SER196E, SER61L, THR197E, VAL193E, VAL63L
• L-F: ALA114F, ALA114L, ALA116F, ALA116L, ALA117F, ALA117L, ALA85F, ALA85L, ARG113F, ARG113L, ARG82F, ARG82L, ASN143F, ASN143L, ASP115F, ASP115L, ASP172F, ASP172L, ASP175F, ASP175L, ASP17F, ASP17L, ASP87F, ASP87L, GLU84F, GLU84L, GLU86F, GLU86L, GLY16F, GLY16L, LEU111F, LEU111L, LEU15F, LEU15L, LEU88F, LEU88L, LYS112F, LYS112L, LYS174F, LYS174L, LYS44L, SER14F, SER14L, SER173F, SER173L, SER176F, SER176L, THR177F, THR177L, THR205F, THR205L, VAL83F, VAL83L
• A-B: ALA105B, ALA135A, ALA135B, ALA178A, ALA51A, ALA98A, ARG100A, ARG101A, ARG223A, ARG40A, ARG59B, ARG60A, ARG99A, ASN142B, ASN143B, ASN166B, ASN215B, ASN33B, ASN35B, ASN58B, ASN62A, ASP105A, ASP108A, ASP111A, ASP170B, ASP172B, ASP175B, ASP1B, CYS139B, CYS150A, CYS93B, CYS97A, GLN115A, GLN129B, GLN181A, GLN41A, GLN43B, GLN47B, GLN6B, GLN95B, GLU107A, GLU128B, GLU218B, GLU39B, GLU48A, GLU6A, GLY104B, GLY106B, GLY114A, GLY116A, GLY133B, GLY134B, GLY137A, GLY149A, GLY163B, GLY172A, GLY44A, GLY46A, GLY46B, GLY96B, HIS174A, HIS31B, HIS52A, HIS98B, ILE102A, ILE103A, ILE122B, ILE220A, ILE39A, ILE53B, LEU101B, LEU130B, LEU134A, LEU141B, LEU148A, LEU151A, LEU165B, LEU180A, LEU184A, LEU184B, LEU186B, LEU187A, LEU38B, LEU42B, LEU47A, LEU50A, LEU51B, LEU52B, LEU65A, LYS108B, LYS153A, LYS174B, LYS212B, LYS218A, LYS219A, LYS44B, LYS45A, LYS50B, LYS55B, LYS66A, MET145A, MET180B, PHE103B, PHE110A, PHE123B, PHE140B, PHE144B, PHE176A, PHE214B, PHE60B, PHE94B, PRO100B, PRO124B, PRO125B, PRO133A, PRO136A, PRO177A, PRO42A, PRO49B, PRO63A, SER121B, SER126B, SER127B, SER130A, SER132B, SER136B, SER167B, SER170A, SER171A, SER179B, SER181B, SER182A, SER182B, SER188A, SER189A, SER190A, SER213B, SER37A, SER48B, SER61B, SER64A, SER97B, THR102B, THR119B, THR131B, THR147A, THR169B, THR175A, THR177B, THR183B, THR185B, THR186A, THR192A, THR36B, THR94A, TRP113A, TRP164A, TRP168B, TRP198A, TRP38A, TRP40B, TRP49A, TYR104A, TYR109A, TYR112A, TYR132A, TYR178B, TYR185A, TYR37B, TYR41B, TYR54A, TYR54B, TYR61A, TYR91B, TYR92B, TYR96A, VAL106A, VAL120B, VAL131A, VAL137B, VAL138B, VAL146A, VAL152A, VAL164B, VAL173A, VAL179A, VAL191A, VAL216A, VAL90B, VAL99B
• A-Q: ALA2Q, ALA51A, ARG100A, ARG101A, ARG5Q, ARG60A, ASN32A, ASP105A, ASP108A, ASP56A, ASP58A, ASP7Q, GLU3Q, GLU57A, GLY33A, GLY35A, HIS52A, HIS6Q, ILE102A, ILE103A, ILE53A, LYS59A, MET34A, PHE110A, PHE4Q, PRO63A, SER37A, TRP49A, TRP55A, TYR104A, TYR109A, TYR54A, TYR61A, VAL36A
• A-C: ASP183A, ASP183C, ASP88A, ASP88C, GLN13A, GLN13C, LYS125A, LYS125C, SER123A, SER123C, SER182A, SER182C
• A-D: ARG193D, ARG68A, ASN62A, ASN86A, ASP189D, GLU190D, GLU192D, GLY133D, GLY134D, LEU130D, LEU65A, LEU69A, LYS188D, LYS66A, PRO63A, SER132D, SER64A, SER67A, THR187D, TYR191D
• B-Q: ALA2Q, ARG5Q, ASN33B, ASN35B, ASP7Q, GLN95B, GLU39B, GLU3Q, GLY34B, GLY96B, HIS31B, HIS6Q, HIS98B, ILE29B, LEU101B, PHE4Q, PHE94B, PRO100B, SER32B, SER97B, TYR37B, VAL30B, VAL99B
• B-C: ARG193B, ARG68C, ASN62C, ASN86C, ASP189B, GLU190B, GLU192B, GLY133B, GLY134B, LEU130B, LEU65C, LEU69C, LYS188B, LYS66C, PRO63C, SER132B, SER64C, SER67C, THR131B, THR187B, TYR191B
• B-D: ARG193B, ARG193D, ASP1B, ASP1D, HIS194B, HIS194D, PRO100B, PRO100D, VAL99B, VAL99D
• B-F: ARG24B, ARG24F, ASN150F, ASN28F, ASP115F, ASP148F, ASP75B, ASP75F, CYS23B, GLN27F, GLU159B, GLU200B, GLY71F, GLY73F, HIS203F, ILE149F, ILE210B, LEU11B, LEU9B, LYS112B, LYS112F, LYS147F, LYS152B, LYS154B, LYS204B, LYS204F, LYS212B, LYS79B, PHE76F, PRO12B, PRO146F, PRO209B, PRO8B, SER10B, SER206B, SER206F, SER208B, SER20B, SER213B, SER22B, SER70F, SER72F, THR198B, THR202B, THR202F, THR205F, THR207B, THR207F, THR5B, THR74F, THR77B, THR7B, THR7F, VAL211B, VAL30F
• C-D: ALA105D, ALA135C, ALA135D, ALA178C, ALA51C, ALA98C, ARG100C, ARG101C, ARG223C, ARG40C, ARG59D, ARG60C, ARG99C, ASN142D, ASN143D, ASN166D, ASN215D, ASN33D, ASN35D, ASN58D, ASN62C, ASP105C, ASP108C, ASP111C, ASP170D, ASP172D, ASP175D, ASP1D, CYS139D, CYS150C, CYS93D, CYS97C, GLN115C, GLN129D, GLN181C, GLN41C, GLN43D, GLN47D, GLN6D, GLN95D, GLU107C, GLU128D, GLU218D, GLU39D, GLU48C, GLU6C, GLY104D, GLY106D, GLY114C, GLY116C, GLY133D, GLY134D, GLY137C, GLY149C, GLY163D, GLY172C, GLY44C, GLY46C, GLY46D, GLY96D, HIS174C, HIS31D, HIS52C, HIS98D, ILE102C, ILE103C, ILE122D, ILE220C, ILE39C, ILE53D, LEU101D, LEU130D, LEU134C, LEU141D, LEU148C, LEU151C, LEU165D, LEU180C, LEU184C, LEU184D, LEU186D, LEU187C, LEU38D, LEU42D, LEU47C, LEU50C, LEU51D, LEU52D, LEU65C, LYS108D, LYS153C, LYS174D, LYS212D, LYS218C, LYS219C, LYS44D, LYS45C, LYS50D, LYS55D, LYS66C, MET145C, MET180D, PHE103D, PHE110C, PHE123D, PHE140D, PHE144D, PHE176C, PHE214D, PHE60D, PHE94D, PRO100D, PRO124D, PRO125D, PRO133C, PRO136C, PRO177C, PRO42C, PRO49D, PRO63C, SER121D, SER126D, SER127D, SER130C, SER132D, SER136D, SER167D, SER170C, SER171C, SER179D, SER181D, SER182C, SER182D, SER188C, SER189C, SER190C, SER213D, SER37C, SER48D, SER61D, SER64C, SER97D, THR102D, THR119D, THR131D, THR147C, THR169D, THR175C, THR177D, THR183D, THR185D, THR186C, THR192C, THR36D, THR94C, TRP113C, TRP164C, TRP168D, TRP198C, TRP38C, TRP40D, TRP49C, TYR104C, TYR109C, TYR112C, TYR132C, TYR178D, TYR185C, TYR37D, TYR41D, TYR54C, TYR54D, TYR61C, TYR91D, TYR92D, TYR96C, VAL106C, VAL120D, VAL131C, VAL137D, VAL138D, VAL146C, VAL152C, VAL164D, VAL173C, VAL179C, VAL191C, VAL216C, VAL90D, VAL99D
• C-R: ALA2R, ALA51C, ARG100C, ARG101C, ARG5R, ARG60C, ASN32C, ASP105C, ASP108C, ASP56C, ASP58C, ASP7R, GLU3R, GLU57C, GLY33C, GLY35C, HIS52C, HIS6R, ILE102C, ILE103C, ILE53C, LYS59C, MET34C, PHE110C, PHE4R, PRO63C, SER37C, TRP49C, TRP55C, TYR104C, TYR109C, TYR54C, TYR61C, VAL36C
• D-R: ALA2R, ARG5R, ASN33D, ASN35D, ASP7R, GLN95D, GLU39D, GLU3R, GLY34D, GLY96D, HIS31D, HIS6R, HIS98D, ILE29D, LEU101D, PHE4R, PHE94D, PRO100D, SER32D, SER97D, TYR37D, VAL30D, VAL99D
• E-F: ALA105F, ALA135E, ALA135F, ALA178E, ALA51E, ALA98E, ARG100E, ARG101E, ARG223E, ARG40E, ARG59F, ARG60E, ARG99E, ASN142F, ASN143F, ASN166F, ASN215F, ASN33F, ASN35F, ASN58F, ASN62E, ASP105E, ASP108E, ASP111E, ASP170F, ASP172F, ASP175F, ASP1F, CYS139F, CYS150E, CYS93F, CYS97E, GLN115E, GLN129F, GLN181E, GLN41E, GLN43F, GLN47F, GLN6F, GLN95F, GLU107E, GLU128F, GLU218F, GLU39F, GLU48E, GLU6E, GLY104F, GLY106F, GLY114E, GLY116E, GLY133F, GLY134F, GLY137E, GLY149E, GLY163F, GLY172E, GLY44E, GLY46E, GLY46F, GLY96F, HIS174E, HIS31F, HIS52E, HIS98F, ILE102E, ILE103E, ILE122F, ILE220E, ILE39E, ILE53F, LEU101F, LEU130F, LEU134E, LEU141F, LEU148E, LEU151E, LEU165F, LEU180E, LEU184E, LEU184F, LEU186F, LEU187E, LEU38F, LEU42F, LEU47E, LEU4E, LEU50E, LEU51F, LEU52F, LEU65E, LYS108F, LYS153E, LYS174F, LYS212F, LYS218E, LYS219E, LYS44F, LYS45E, LYS50F, LYS55F, LYS66E, MET145E, MET180F, PHE103F, PHE110E, PHE123F, PHE140F, PHE144F, PHE176E, PHE214F, PHE60F, PHE94F, PRO100F, PRO124F, PRO125F, PRO133E, PRO136E, PRO177E, PRO49F, PRO63E, SER121F, SER126F, SER127F, SER130E, SER132F, SER136F, SER167F, SER170E, SER171E, SER179F, SER181F, SER182E, SER182F, SER188E, SER189E, SER190E, SER213F, SER37E, SER48F, SER61F, SER64E, SER97F, THR102F, THR119F, THR131F, THR147E, THR169F, THR175E, THR177F, THR183F, THR185F, THR186E, THR192E, THR36F, THR94E, TRP113E, TRP164E, TRP168F, TRP198E, TRP38E, TRP40F, TRP49E, TYR104E, TYR109E, TYR112E, TYR132E, TYR178F, TYR185E, TYR37F, TYR41F, TYR54E, TYR54F, TYR61E, TYR91F, TYR92F, TYR96E, VAL106E, VAL120F, VAL131E, VAL137F, VAL138F, VAL146E, VAL152E, VAL164F, VAL173E, VAL179E, VAL191E, VAL216E, VAL221E, VAL90F, VAL99F
• E-S: ALA2S, ALA51E, ARG100E, ARG101E, ARG5S, ARG60E, ASN32E, ASP105E, ASP108E, ASP56E, ASP58E, GLU3S, GLU57E, GLY33E, GLY35E, HIS52E, HIS6S, ILE102E, ILE103E, ILE53E, LYS59E, MET34E, PHE110E, PHE4S, PRO63E, SER37E, TRP49E, TRP55E, TYR104E, TYR109E, TYR54E, TYR61E, VAL36E
• F-S: ALA2S, ARG5S, ASN33F, ASN35F, GLN95F, GLU39F, GLU3S, GLY34F, GLY96F, HIS31F, HIS6S, HIS98F, ILE29F, LEU101F, PHE4S, PHE94F, PRO100F, SER32F, SER97F, TYR37F, VAL30F, VAL99F