2GSI

crystal structure of a murine fab in complex with an 11 residue peptide derived from staphylococcal nuclease

• Total interactions analyzed: 66
• Total true interactions: 27
• Strongest Interaction:
  • Chains: H-Z
  • Int. Res.: 33
  • Norm. En. per Res.: -7.2046
• Hub Node: A(6)

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	-7.476	-18.2321	-393.243	-418.9512	178	17	7	16586	1	17	12
A-C	-3.2756	-27.7038	-44.4537	-75.4331	51	5	0	2324	0	21	14
A-D	0.0	0.0	-16.0681	-16.0681	27	3	0	1217	0	4	3
A-F	0.0	0.0	-34.5484	-34.5484	24	2	0	1774	0	5	3
A-H	0.0	0.0	-2.092	-2.092	12	0	0	214	0	3	2
A-W	-5.5557	0.0	-38.561	-44.1167	26	1	2	1632	0	8	10
B-C	0.0	0.0	-13.5512	-13.5512	24	0	0	971	0	4	3
B-D	-20.2352	17.1006	-69.9336	-73.0682	41	4	0	2314	0	4	7
B-E	0.0	0.0	-25.1484	-25.1484	24	0	0	1372	0	4	2
B-F	-58.2627	4.9539	-93.6995	-147.0083	54	18	1	4464	0	7	14
B-W	-43.7269	-52.9956	-137.791	-234.5135	34	8	1	4451	4	15	7
C-D	-2.1881	-25.3764	-410.337	-437.9015	178	14	7	17071	1	15	13
C-X	-4.6544	-3.4011	-33.1094	-41.1649	23	2	2	1637	0	5	9
D-E	0.0	0.0	-0.167	-0.167	8	0	0	37	0	2	1
D-H	0.0	42.8463	-49.8307	-6.9844	54	3	0	2403	0	8	11
D-X	-29.9845	-38.9537	-126.457	-195.3952	33	5	1	4249	3	17	7
E-F	-13.6041	-20.0051	-410.235	-443.8442	182	11	6	17070	1	14	12
E-G	0.0	-36.249	-21.5475	-57.7966	40	0	0	1588	2	19	13
E-H	0.0	0.0	-8.2284	-8.2284	22	0	0	650	0	2	3
E-Y	0.0	0.0	-36.2768	-36.2768	25	0	2	1775	0	6	10
F-G	0.0	0.0	-8.1328	-8.1328	20	1	0	560	0	3	3
F-H	-15.4519	17.4914	-70.8749	-68.8354	41	4	0	2364	0	4	7
F-Y	-47.5593	-40.3462	-150.77	-238.6755	34	12	1	4663	3	16	7
G-H	-13.4335	-22.3826	-401.209	-437.0251	179	18	6	17196	1	15	13
G-Z	-4.4246	0.0	-29.5429	-33.9675	21	0	2	1444	0	7	8
H-X	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	0	0
H-Z	-47.3858	-46.1994	-144.165	-237.7502	33	11	1	4518	5	14	7

Interface residues

• A-B: ALA100B, ALA125B, ALA130A, ALA176B, ALA94B, ARG211A, ARG228B, ARG40B, ARG45A, ARG46A, ARG96A, ASN137A, ASN138A, ASN157A, ASN161A, ASN210A, ASN36A, ASN53A, ASN93B, ASP101B, ASP165A, ASP167A, ASP170A, ASP1A, ASP34A, CYS134A, CYS142B, CYS88A, CYS92B, GLN105B, GLN124A, GLN179B, GLN37A, GLN38A, GLN42A, GLN43B, GLN64B, GLN6A, GLN6B, GLU123A, GLU42B, GLU46B, GLU55A, GLU58B, GLU93A, GLY100A, GLY101A, GLY104B, GLY106B, GLY128A, GLY129A, GLY141B, GLY158A, GLY169B, GLY41A, GLY44B, GLY49B, GLY95B, GLY99A, HIS172B, HIS90A, ILE117A, ILE223B, ILE48A, ILE48B, ILE91A, ILE97B, LEU124B, LEU125A, LEU136A, LEU140B, LEU143B, LEU160A, LEU178B, LEU179A, LEU181A, LEU184B, LEU187B, LEU39B, LEU45B, LEU47A, LEU4B, LEU50A, LEU54A, LEU94A, LYS145B, LYS169A, LYS221B, LYS222B, MET100B, MET137B, MET175A, MET33A, MET99B, PHE118A, PHE135A, PHE139A, PHE174B, PHE209A, PHE63B, PRO119A, PRO120A, PRO123B, PRO126B, PRO175B, PRO43A, PRO44A, PRO61B, PRO95A, SER116A, SER120B, SER121A, SER122A, SER127A, SER131A, SER162A, SER168B, SER174A, SER176A, SER177A, SER180B, SER188B, SER189B, SER190B, SER56A, SER89A, SER97A, SER98A, THR114A, THR126A, THR139B, THR164A, THR172A, THR173B, THR178A, THR180A, THR186B, THR192B, THR62B, THR85A, THR98B, TRP103B, TRP157B, TRP163A, TRP199B, TRP47B, TRP50B, TYR102B, TYR122B, TYR173A, TYR185B, TYR186A, TYR30A, TYR32A, TYR32B, TYR33B, TYR35B, TYR49A, TYR59B, TYR86A, TYR87A, TYR90B, TYR91B, VAL115A, VAL121B, VAL132A, VAL133A, VAL138B, VAL144B, VAL159A, VAL171B, VAL177B, VAL191B, VAL226B, VAL37B, VAL60B, VAL89B, VAL96B
• A-C: ARG155A, ARG155C, ARG188A, ARG188C, ASN157A, ASN157C, ASP151A, ASP151C, ASP1A, ASP1A5, ASP1C, CB6.55028-57.26237, GLN156A, GLN156C, GLU154A, GLU154C, GLU185C, GLU93A, GLY100C, GLY152A, GLY152C, HIS189A, HIS189C, ILE150A, ILE150C, ILE2A, ILE2C, LEU4A, LEU4C, LEU94A, LEU94C, LYS147A, LYS147C, LYS149A, LYS149C, LYS27A, LYS27C, PRO95A, PRO95C, SER153A, SER153C, SER26A, SER26C, SER97A, SER98A, THR5A, THR5C, TRP148A, TRP148C, VAL3A, VAL3C
• A-D: ARG155A, ARG188A, ARG40D, ASN157A, ASP184A, GLN156A, GLN43D, GLN64D, GLU185A, GLU46D, GLU58D, GLU85D, GLY158A, GLY65D, HIS189A, LEU160A, LEU179A, LEU181A, LYS38D, LYS66D, PHE63D, PRO61D, THR180A, THR182A, THR62D, TYR59D, VAL60D
• A-F: ALA114F, ALA214F, GLN124A, GLU123A, GLU187A, GLY146F, HIS212F, LEU125A, LEU184F, LYS115F, LYS183A, PHE148F, PRO118F, PRO119F, SER121A, SER122A, SER127A, SER215F, SER216F, THR116F, THR117F, THR126A, THR217F, TYR147F
• A-H: ALA16H, ARG13H, ASP184A, GLU187A, GLY128A, GLY15H, LEU125A, LYS183A, SER14H, SER17H, SER82H, THR126A
• A-W: ARG27A, ARG46A, ARG92A, ARG96A, ASP34A, GLU93A, GLU9W, GLY29A, GLY7W, HIS3W, HIS90A, ILE91A, LEU50A, LEU94A, LYS2W, LYS5W, LYS6W, PRO4W, SER28A, SER31A, THR27A, TYR30A, TYR32A, TYR49A, VAL27A, VAL8W
• B-C: ARG155C, ARG188C, ARG40B, ASN157C, ASP184C, GLN43B, GLN64B, GLU185C, GLU46B, GLU85B, GLY158C, GLY65B, HIS189C, LEU160C, LEU181C, LYS66B, PHE63B, PRO61B, THR180C, THR182C, THR62B, TRP47B, TYR59B, VAL60B
• B-D: ALA114B, ALA114D, ARG13B, ARG13D, ARG40B, ARG40D, ASP183B, ASP183D, ASP86B, ASP86D, GLN179B, GLN179D, GLU85B, GLU85D, GLY15B, GLY15D, LEU178B, LEU178D, LEU184B, LEU184D, LEU82B, LEU82D, LYS115B, LYS115D, LYS66B, LYS66D, SER112B, SER112D, SER113B, SER113D, SER14B, SER14D, SER180B, SER180D, SER84B, SER84D, THR111B, THR111D, THR83B, THR83D, THR87D
• B-E: ALA114B, ALA214B, GLN124E, GLU123E, GLU187E, GLY146B, HIS212B, LEU125E, LEU184B, LYS115B, LYS183E, PHE148B, PRO118B, PRO119B, SER121E, SER122E, SER127E, SER215B, SER216B, THR116B, THR117B, THR126E, THR217B, TYR147B
• B-F: ALA211B, ALA211F, ALA214B, ALA214F, ASN209B, ASN209F, ASP220B, ASP220F, CYS208B, CYS208F, HIS212B, HIS212F, ILE223B, ILE223F, LYS218B, LYS218F, LYS221B, LYS221F, LYS222B, LYS222F, PRO118B, PRO118F, PRO119B, PRO119F, PRO123B, PRO123F, PRO213B, PRO213F, PRO227F, SER120B, SER120F, SER215B, SER215F, SER216B, SER216F, THR116B, THR116F, THR117B, THR117F, THR204B, THR206B, THR206F, THR217B, THR217F, TYR122B, TYR122F, VAL121B, VAL121F, VAL210B, VAL210F, VAL219B, VAL219F, VAL226B, VAL226F
• B-W: ALA100B, ASN28B, ASN54B, ASP31B, ASP52B, ASP56B, GLU53B, GLU58B, GLU9W, GLY55B, GLY7W, GLY95B, HIS3W, ILE29B, ILE51B, ILE97B, LYS10W, LYS2W, LYS30B, LYS5W, LYS6W, MET34B, MET99B, PRO4W, PRO52B, THR57B, THR98B, TRP50B, TYR11W, TYR32B, TYR33B, TYR35B, VAL8W, VAL96B
• C-D: ALA100D, ALA125D, ALA130C, ALA130D, ALA176D, ALA94D, ARG211C, ARG228D, ARG40D, ARG45C, ARG46C, ARG96C, ASN137C, ASN138C, ASN161C, ASN210C, ASN36C, ASN53C, ASN93D, ASP101D, ASP165C, ASP167C, ASP170C, ASP1C, ASP34C, CYS134C, CYS142D, CYS88C, CYS92D, GLN100D, GLN105D, GLN124C, GLN179D, GLN37C, GLN38C, GLN42C, GLN43D, GLN6D, GLU123C, GLU42D, GLU46D, GLU55C, GLU58D, GLU93C, GLY100C, GLY101C, GLY104D, GLY106D, GLY127D, GLY129C, GLY141D, GLY158C, GLY169D, GLY41C, GLY44D, GLY49D, GLY95D, GLY99C, HIS172D, HIS90C, ILE117C, ILE223D, ILE48D, ILE91C, ILE97D, LEU124D, LEU125C, LEU136C, LEU140D, LEU143D, LEU160C, LEU178D, LEU179C, LEU181C, LEU184D, LEU187D, LEU39D, LEU45D, LEU47C, LEU4D, LEU50C, LEU54C, LEU94C, LYS145D, LYS169C, LYS207C, LYS221D, LYS222D, MET100D, MET137D, MET175C, MET99D, PHE118C, PHE135C, PHE139C, PHE174D, PHE209C, PHE63D, PRO119C, PRO120C, PRO123D, PRO126D, PRO175D, PRO40C, PRO43C, PRO44C, PRO61D, PRO95C, SER116C, SER120D, SER121C, SER122C, SER127C, SER131C, SER162C, SER168D, SER174C, SER176C, SER177C, SER180D, SER188D, SER189D, SER190D, SER208C, SER56C, SER89C, SER97C, SER98C, THR114C, THR126C, THR128D, THR139D, THR164C, THR172C, THR173D, THR178C, THR180C, THR186D, THR192D, THR62D, THR85C, THR98D, TRP103D, TRP157D, TRP163C, TRP199D, TRP47D, TRP50D, TYR102D, TYR122D, TYR173C, TYR185D, TYR186C, TYR30C, TYR32C, TYR32D, TYR33D, TYR35D, TYR49C, TYR59D, TYR86C, TYR87C, TYR91D, VAL115C, VAL121D, VAL132C, VAL133C, VAL138D, VAL144D, VAL159C, VAL171D, VAL177D, VAL191D, VAL226D, VAL37D, VAL60D, VAL89D, VAL96D
• C-X: ARG27C, ARG46C, ARG92C, ARG96C, ASP34C, GLU93C, GLU9X, GLY29C, GLY7X, HIS90C, ILE91C, LEU50C, LEU94C, LYS5X, LYS6X, PRO4X, SER28C, SER31C, THR27C, TYR30C, TYR32C, TYR49C, VAL8X
• D-E: ALA16D, ARG13D, ASP184E, GLY15D, LYS183E, SER14D, SER17D, SER82D
• D-H: ALA71D, ALA71H, ASN54D, ASN54H, ASN76D, ASN76H, ASP52D, ASP52H, ASP56D, ASP56H, ASP72D, ASP72H, GLN64D, GLN81D, GLN81H, GLU53D, GLU53H, GLY55D, GLY55H, GLY65D, GLY65H, ILE51D, ILE51H, LYS19D, LYS19H, LYS30D, LYS30H, MET69D, MET69H, PRO52D, PRO52H, SER17H, SER74D, SER74H, SER75D, SER75H, SER82D, SER82H, THR57D, THR57H, THR68D, THR68H, THR70D, THR70H, THR73D, THR73H, THR77D, THR77H, TYR59D, TYR59H, TYR79D, TYR79H, VAL67D, VAL67H
• D-X: ASN28D, ASN54D, ASP31D, ASP52D, ASP56D, GLU53D, GLU58D, GLU9X, GLY55D, GLY7X, GLY95D, HIS3X, ILE29D, ILE51D, ILE97D, LYS10X, LYS2X, LYS30D, LYS5X, LYS6X, MET34D, MET99D, PRO4X, PRO52D, THR57D, THR98D, TRP50D, TYR11X, TYR32D, TYR33D, TYR35D, VAL8X, VAL96D
• E-F: ALA100F, ALA125F, ALA130E, ALA130F, ALA176F, ALA94F, ARG211E, ARG228F, ARG45E, ARG46E, ARG96E, ASN137E, ASN138E, ASN161E, ASN210E, ASN36E, ASN53E, ASN93F, ASP101F, ASP165E, ASP167E, ASP170E, ASP1E, ASP34E, CYS134E, CYS142F, CYS88E, CYS92F, GLN105F, GLN124E, GLN179F, GLN37E, GLN38E, GLN42E, GLN43F, GLN64F, GLN6F, GLU123E, GLU42F, GLU46F, GLU55E, GLU58F, GLU93E, GLY100E, GLY101E, GLY104F, GLY106F, GLY127F, GLY128E, GLY129E, GLY141F, GLY158E, GLY169F, GLY41E, GLY44F, GLY49F, GLY95F, GLY99E, HIS172F, HIS90E, ILE117E, ILE223F, ILE48F, ILE91E, ILE97F, LEU124F, LEU125E, LEU136E, LEU140F, LEU143F, LEU160E, LEU178F, LEU179E, LEU181E, LEU184F, LEU187F, LEU39F, LEU45F, LEU47E, LEU4F, LEU50E, LEU54E, LEU94E, LYS145F, LYS169E, LYS207E, LYS221F, LYS222F, LYS38F, LYS39E, MET100F, MET137F, MET175E, MET99F, PHE118E, PHE135E, PHE139E, PHE174F, PHE209E, PHE63F, PRO119E, PRO120E, PRO123F, PRO126F, PRO175F, PRO43E, PRO44E, PRO61F, PRO95E, SER116E, SER120F, SER121E, SER122E, SER127E, SER131E, SER136F, SER162E, SER168F, SER174E, SER176E, SER177E, SER180F, SER188F, SER189F, SER190F, SER208E, SER28E, SER56E, SER89E, SER97E, SER98E, THR114E, THR126E, THR128F, THR139F, THR164E, THR172E, THR173F, THR178E, THR180E, THR186F, THR192F, THR62F, THR85E, THR98F, TRP103F, TRP157F, TRP163E, TRP199F, TRP47F, TRP50F, TYR102F, TYR122F, TYR173E, TYR185F, TYR186E, TYR30E, TYR32E, TYR32F, TYR33F, TYR35F, TYR49E, TYR59F, TYR86E, TYR87E, TYR90F, TYR91F, VAL115E, VAL121F, VAL132E, VAL133E, VAL138F, VAL144F, VAL159E, VAL171F, VAL177F, VAL191F, VAL226F, VAL37F, VAL60F, VAL89F, VAL96F
• E-G: ARG155E, ARG155G, ARG188E, ARG188G, ASN157E, ASN157G, ASP1E, ASP1G, GLN156E, GLN156G, GLU154E, GLU154G, GLU185E, GLU185G, GLY152G, HIS189E, HIS189G, ILE150E, ILE150G, ILE2E, ILE2G, LEU4G, LEU94E, LEU94G, LYS147E, LYS147G, LYS27E, LYS27G, PRO95E, PRO95G, SER153E, SER153G, SER26E, SER26G, SER97E, SER97G, THR5E, THR5G, VAL3E, VAL3G
• E-H: ARG155E, ARG188E, ARG40H, ASN157E, ASP184E, GLN43H, GLN64H, GLU185E, GLU46H, GLU85H, GLY158E, GLY65H, HIS189E, LEU160E, LEU181E, LYS66H, PHE63H, PRO61H, THR180E, THR182E, THR62H, VAL60H
• E-Y: ARG27E, ARG46E, ARG92E, ARG96E, ASP34E, GLU93E, GLU9Y, GLY29E, GLY7Y, HIS3Y, HIS90E, ILE91E, LEU50E, LEU94E, LYS2Y, LYS5Y, LYS6Y, PRO4Y, SER28E, SER31E, THR27E, TYR30E, TYR32E, TYR49E, VAL8Y
• F-G: ARG155G, ARG188G, ARG40F, ASN157G, ASP184G, GLN43F, GLN64F, GLU185G, GLU46F, GLU85F, GLY158G, GLY65F, HIS189G, LEU160G, LEU181G, PHE63F, PRO61F, THR182G, THR62F, VAL60F
• F-H: ALA114F, ALA114H, ARG13F, ARG13H, ARG40F, ARG40H, ASP183F, ASP183H, ASP86F, ASP86H, GLN179F, GLN179H, GLU85F, GLU85H, GLY15F, GLY15H, LEU178F, LEU178H, LEU184F, LEU184H, LEU82F, LEU82H, LYS115F, LYS115H, LYS66F, LYS66H, SER112F, SER112H, SER113F, SER113H, SER14F, SER14H, SER180F, SER180H, SER84F, SER84H, THR111F, THR111H, THR62F, THR83F, THR83H
• F-Y: ALA100F, ASN28F, ASN54F, ASP31F, ASP52F, ASP56F, GLU53F, GLU58F, GLU9Y, GLY55F, GLY7Y, GLY95F, HIS3Y, ILE29F, ILE51F, ILE97F, LYS10Y, LYS2Y, LYS30F, LYS5Y, LYS6Y, MET34F, MET99F, PRO4Y, PRO52F, THR57F, THR98F, TRP50F, TYR11Y, TYR32F, TYR33F, TYR35F, VAL8Y, VAL96F
• G-H: ALA100H, ALA125H, ALA130G, ALA176H, ALA94H, ARG228H, ARG40H, ARG45G, ARG46G, ARG96G, ASN137G, ASN138G, ASN157G, ASN161G, ASN36G, ASN53G, ASN93H, ASP101H, ASP165G, ASP167G, ASP170G, ASP1G, ASP34G, CYS134G, CYS142H, CYS88G, CYS92H, GLN100H, GLN105H, GLN124G, GLN179H, GLN37G, GLN38G, GLN42G, GLN43H, GLN64H, GLN6G, GLN6H, GLU123G, GLU42H, GLU46H, GLU55G, GLU58H, GLY100G, GLY100H, GLY101G, GLY104H, GLY106H, GLY128G, GLY129G, GLY141H, GLY158G, GLY169H, GLY41G, GLY44H, GLY49H, GLY57G, GLY95H, GLY99G, HIS172H, HIS90G, ILE117G, ILE223H, ILE48H, ILE91G, ILE97H, LEU124H, LEU125G, LEU136G, LEU140H, LEU143H, LEU160G, LEU178H, LEU179G, LEU181G, LEU184H, LEU187H, LEU39H, LEU45H, LEU47G, LEU4H, LEU50G, LEU54G, LEU94G, LYS145H, LYS169G, LYS221H, LYS222H, LYS39G, MET100H, MET137H, MET175G, MET99H, PHE118G, PHE135G, PHE139G, PHE174H, PHE209G, PHE63H, PRO119G, PRO120G, PRO123H, PRO126H, PRO175H, PRO43G, PRO44G, PRO61H, PRO95G, SER116G, SER120H, SER121G, SER122G, SER127G, SER131G, SER162G, SER168H, SER174G, SER176G, SER177G, SER180H, SER188H, SER189H, SER190H, SER31G, SER56G, SER89G, SER97G, SER98G, THR114G, THR126G, THR139H, THR164G, THR172G, THR173H, THR178G, THR180G, THR186H, THR192H, THR62H, THR85G, THR98H, TRP103H, TRP157H, TRP163G, TRP199H, TRP47H, TRP50H, TYR100H, TYR102H, TYR122H, TYR173G, TYR185H, TYR186G, TYR30G, TYR32G, TYR32H, TYR33H, TYR35H, TYR49G, TYR59H, TYR86G, TYR87G, TYR91H, VAL115G, VAL121H, VAL132G, VAL133G, VAL138H, VAL144H, VAL159G, VAL171H, VAL177H, VAL191H, VAL226H, VAL37H, VAL58G, VAL60H, VAL89H, VAL96H
• G-Z: ARG46G, ARG92G, ARG96G, ASP34G, GLU93G, GLU9Z, GLY7Z, HIS90G, ILE91G, LEU50G, LEU94G, LYS5Z, LYS6Z, PRO4Z, SER28G, SER31G, THR27G, TYR30G, TYR32G, TYR49G, VAL8Z
• H-X: LYS19H, LYS6X
• H-Z: ASN28H, ASN54H, ASP31H, ASP52H, ASP56H, GLU53H, GLU58H, GLU9Z, GLY7Z, GLY95H, ILE29H, ILE51H, ILE97H, LYS10Z, LYS30H, LYS5Z, LYS6Z, MET100H, MET34H, MET99H, PRO4Z, PRO52H, THR57H, THR98H, TRP50H, TYR100H, TYR11Z, TYR32H, TYR33H, TYR35H, TYR59H, VAL8Z, VAL96H