1OSG

complex between baff and a br3 derived peptide presented in a beta-hairpin scaffold

• Total interactions analyzed: 66
• Total true interactions: 23
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 3
  • Norm. En. per Res.: -8.3924
• Hub Node: A(7)

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	-133.501	-43.6097	-282.26	-459.3707	93	19	7	10655	3	10	5
A-C	-93.3132	-52.5584	-287.781	-433.6526	99	18	10	10593	4	9	4
A-D	-4.9854	20.7829	-82.105	-66.3075	33	3	1	2924	0	14	12
A-F	-28.2112	-53.1176	-111.292	-192.6208	59	4	6	4620	4	33	21
A-G	-17.93	-22.3913	-98.9862	-139.3076	38	8	4	4269	4	4	7
A-I	0.0	-14.215	-10.1807	-24.3957	23	2	0	848	0	4	2
A-L	-8.0511	-21.6559	-2.3101	-32.0171	4	1	0	83	1	1	1
B-C	-151.2282	-44.8787	-317.14	-513.2469	97	23	10	11442	3	10	4
B-F	0.0	19.9035	-80.8881	-60.9846	33	4	1	2978	0	15	11
B-G	-8.3783	-37.5946	-10.913	-56.8858	19	1	0	860	1	4	1
B-H	-13.8924	-23.3257	-95.8461	-133.0642	34	5	4	3849	4	4	8
C-H	0.0	-38.6041	-12.2482	-50.8523	21	2	0	816	2	5	1
C-I	-16.0832	-37.146	-91.9325	-145.1616	36	10	4	3892	4	5	8
D-E	-105.7483	-50.4834	-320.513	-476.7448	98	29	9	11447	2	10	5
D-F	-129.2168	-50.8051	-304.786	-484.8079	94	16	7	10926	3	7	4
D-J	-27.6549	-16.5409	-98.6074	-142.8031	37	8	4	4026	4	5	7
D-L	-9.262	-9.3395	-9.8305	-28.432	19	1	0	812	1	4	2
E-F	-109.4482	-46.431	-293.6	-449.4792	98	19	7	10744	3	7	5
E-J	-4.583	-42.4919	-14.5019	-61.5767	20	1	0	947	3	5	1
E-K	-11.2131	-25.0467	-100.719	-136.9788	38	7	4	4233	4	4	8
F-G	0.0	-22.1263	-3.0509	-25.1772	3	0	0	97	2	3	0
F-K	0.0	-30.4594	-12.6058	-43.0652	18	0	0	812	1	5	2
F-L	-13.7645	-22.693	-99.2028	-135.6603	37	5	4	4192	4	4	8

Interface residues

• A-B: ALA207A, ALA248A, ALA248B, ALA251A, ALA281B, ARG174B, ARG231A, ARG265A, ASN235A, ASN235B, ASN242B, ASN243A, ASN243B, ASP145B, ASP203B, ASP273B, ASP275B, CYS146B, CYS232A, CYS245A, CYS245B, GLN144A, GLN144B, GLN148B, GLN198B, GLN213A, GLN234A, GLN234B, GLY175B, GLY191A, GLY197B, GLY209A, GLY249A, GLY274B, GLY280B, HIS210A, ILE150B, ILE195A, ILE212A, ILE233A, ILE250A, LEU147B, LEU200B, LEU211A, LEU229A, LEU240B, LEU272B, LEU282A, LEU282B, LEU284A, LEU284B, LEU285A, LEU285B, LYS173B, LYS252A, LYS283A, LYS283B, MET208A, MET236A, MET236B, PHE172B, PHE193A, PHE194A, PHE194B, PHE230A, PHE278B, PRO237A, PRO237B, PRO241B, SER171B, SER244A, SER244B, SER247A, SER247B, SER271B, THR143B, THR190A, THR202B, THR228A, THR239B, THR277B, TYR192A, TYR196A, TYR196B, TYR201B, TYR206A, TYR246A, TYR246B, VAL142A, VAL142B, VAL199B, VAL227A, VAL276B
• A-C: ALA207C, ALA248A, ALA248C, ALA251C, ALA281A, ARG174A, ARG231C, ARG265C, ASN235A, ASN235C, ASN242A, ASN243A, ASN243C, ASP145A, ASP203A, ASP273A, ASP275A, CYS146A, CYS232C, CYS245A, CYS245C, GLN144A, GLN144C, GLN148A, GLN198A, GLN213C, GLN234A, GLN234C, GLU238A, GLU238C, GLY175A, GLY191C, GLY197A, GLY209C, GLY249C, GLY274A, GLY280A, HIS210C, ILE150A, ILE195A, ILE195C, ILE212C, ILE233A, ILE233C, ILE250C, LEU147A, LEU200A, LEU211C, LEU229C, LEU240A, LEU272A, LEU282A, LEU282C, LEU284A, LEU284C, LEU285A, LEU285C, LYS173A, LYS204A, LYS252C, LYS283A, LYS283C, MET208C, MET236A, MET236C, PHE172A, PHE193C, PHE194A, PHE194C, PHE230C, PHE278A, PHE279A, PRO237A, PRO237C, PRO241A, SER171A, SER244A, SER244C, SER247A, SER247C, SER271A, THR143A, THR202A, THR205C, THR228C, THR239A, THR277A, TYR192C, TYR196A, TYR196C, TYR201A, TYR206C, TYR246A, TYR246C, VAL142A, VAL142C, VAL199A, VAL227C, VAL276A
• A-D: ALA151D, ARG174D, ASP152D, ASP222A, ASP273D, ASP275D, GLN148D, GLU154D, GLU223A, GLU254A, GLY175D, GLY221A, GLY274D, HIS218A, ILE150D, LEU147D, LEU149D, LEU169D, LEU170D, LEU224A, LEU226A, LYS173D, LYS216A, PHE172D, PHE220A, PHE278D, SER153D, SER171D, SER225A, THR277D, VAL217A, VAL219A, VAL276D
• A-F: ALA251A, ALA251F, ARG214A, ARG214F, ARG231A, ARG231F, ASP222A, ASP222F, GLN213A, GLN213F, GLU223A, GLU223F, GLU254A, GLU254F, GLU255A, GLU255F, GLY221A, GLY221F, GLY249A, GLY249F, HIS218A, HIS218F, ILE195A, ILE195F, ILE212A, ILE212F, ILE250A, ILE250F, LEU211A, LEU211F, LEU224A, LEU224F, LEU226A, LEU226F, LEU229A, LEU229F, LEU253A, LEU253F, LYS216A, LYS216F, LYS252A, LYS252F, PHE193A, PHE193F, PHE220A, PHE220F, PHE230A, PHE230F, THR190A, THR190F, THR228A, THR228F, TYR192A, TYR192F, VAL217A, VAL219A, VAL219F, VAL227A, VAL227F
• A-G: ALA207A, ALA262A, ARG231A, ARG265A, ARG30G, ASN235A, ASP26G, CYS232A, GLN213A, GLN234A, GLU266A, GLY161A, GLY209A, HIS210A, HIS24G, HIS31G, ILE233A, ILE263A, LEU211A, LEU224A, LEU226A, LEU27G, LEU28G, MET208A, MET236A, PHE230A, PRO264A, SER162A, THR205A, THR228A, TRP25G, TRP32G, TYR163A, TYR201A, TYR206A, VAL227A, VAL29G, VAL33G
• A-I: ARG30I, ASN242A, ASN243A, ASP26I, ASP273A, ASP275A, CYS34I, GLY274A, HIS31I, LEU200A, LEU240A, LEU28I, PRO241A, SER153A, SER244A, SER271A, THR202A, THR239A, TRP32I, TYR201A, VAL276A, VAL29I, VAL33I
• A-L: ARG30L, ASP222A, GLU223A, GLY221A
• B-C: ALA207B, ALA248B, ALA248C, ALA251B, ALA281C, ARG174C, ARG231B, ARG265B, ASN235B, ASN235C, ASN242C, ASN243B, ASN243C, ASP145C, ASP273C, ASP275C, CYS146C, CYS232B, CYS245B, CYS245C, GLN144B, GLN144C, GLN148C, GLN198C, GLN234B, GLN234C, GLU238C, GLY175C, GLY191B, GLY197C, GLY209B, GLY249B, GLY274C, GLY280C, HIS210B, ILE150C, ILE195B, ILE195C, ILE212B, ILE233B, ILE250B, LEU147C, LEU149C, LEU178C, LEU200C, LEU211B, LEU229B, LEU240C, LEU272C, LEU282B, LEU282C, LEU284B, LEU284C, LEU285B, LEU285C, LYS173C, LYS252B, LYS283B, LYS283C, MET208B, MET236B, MET236C, PHE172C, PHE193B, PHE194B, PHE194C, PHE230B, PHE278C, PHE279C, PRO237B, PRO237C, PRO241C, SER171C, SER244B, SER244C, SER247B, SER247C, SER271C, THR143B, THR143C, THR190B, THR202C, THR228B, THR239C, THR277C, TYR192B, TYR196B, TYR196C, TYR201C, TYR206B, TYR246B, TYR246C, VAL142B, VAL142C, VAL199C, VAL227B, VAL276C
• B-F: ALA151B, ARG174B, ASP152B, ASP222F, ASP273B, ASP275B, GLN148B, GLU154B, GLU223F, GLY175B, GLY221F, GLY274B, HIS218F, ILE150B, LEU147B, LEU149B, LEU169B, LEU170B, LEU224F, LEU226F, LYS173B, LYS215F, LYS216F, PHE172B, PHE220F, PHE278B, SER153B, SER171B, SER225F, THR277B, VAL217F, VAL219F, VAL276B
• B-G: ARG30G, ASN242B, ASN243B, ASP26G, ASP273B, ASP275B, CYS34G, GLY274B, HIS31G, LEU200B, LEU240B, LEU28G, PRO241B, SER271B, THR202B, TRP32G, VAL276B, VAL29G, VAL33G
• B-H: ALA207B, ALA262B, ARG231B, ARG265B, ARG30H, ASN235B, ASP26H, CYS232B, GLN213B, GLN234B, GLU266B, GLY161B, GLY209B, HIS210B, HIS24H, HIS31H, ILE233B, ILE263B, LEU211B, LEU224B, LEU27H, LEU28H, MET208B, PRO264B, SER162B, THR205B, THR228B, TRP25H, TRP32H, TYR163B, TYR201B, TYR206B, VAL29H, VAL33H
• C-H: ARG30H, ASN242C, ASN243C, ASP26H, ASP273C, ASP275C, CYS34H, GLY274C, HIS31H, LEU200C, LEU240C, LEU272C, LEU28H, PRO241C, SER153C, SER271C, THR202C, TRP32H, VAL276C, VAL29H, VAL33H
• C-I: ALA207C, ALA262C, ARG231C, ARG265C, ARG30I, ASN235C, ASP26I, CYS232C, CYS245C, CYS34I, GLN213C, GLN234C, GLU266C, GLY161C, GLY209C, HIS210C, HIS24I, HIS31I, ILE233C, ILE263C, LEU211C, LEU224C, LEU27I, LEU28I, MET208C, PRO264C, SER162C, THR205C, THR228C, TRP25I, TRP32I, TYR163C, TYR201C, TYR206C, VAL29I, VAL33I
• D-E: ALA207D, ALA248D, ALA248E, ALA251D, ALA281E, ARG174E, ARG231D, ARG265D, ASN235D, ASN235E, ASN242E, ASN243D, ASN243E, ASP145E, ASP203E, ASP273E, ASP275E, CYS146E, CYS232D, CYS245D, CYS245E, GLN144D, GLN144E, GLN148E, GLN198E, GLN234D, GLN234E, GLU238D, GLU238E, GLY175E, GLY191D, GLY197D, GLY197E, GLY209D, GLY249D, GLY274E, GLY280E, HIS210D, ILE150E, ILE195D, ILE195E, ILE212D, ILE233D, ILE250D, LEU147E, LEU149E, LEU178E, LEU200E, LEU211D, LEU229D, LEU240E, LEU272E, LEU282D, LEU282E, LEU284D, LEU284E, LEU285D, LEU285E, LYS173E, LYS204E, LYS252D, LYS283D, LYS283E, MET208D, MET236D, MET236E, PHE172E, PHE193D, PHE194D, PHE194E, PHE230D, PHE278E, PHE279E, PRO237D, PRO237E, PRO241E, SER171E, SER244D, SER244E, SER247D, SER247E, SER271E, THR143E, THR202E, THR228D, THR239E, THR277E, TYR192D, TYR196D, TYR196E, TYR201E, TYR206D, TYR246D, TYR246E, VAL142D, VAL142E, VAL227D, VAL276E
• D-F: ALA207F, ALA248D, ALA248F, ALA251F, ALA281D, ARG174D, ARG231F, ARG265F, ASN235D, ASN235F, ASN242D, ASN243D, ASN243F, ASP145D, ASP273D, ASP275D, CYS146D, CYS232F, CYS245D, CYS245F, GLN144D, GLN144F, GLN148D, GLN198D, GLN213F, GLN234D, GLN234F, GLY175D, GLY191F, GLY197D, GLY209F, GLY249F, GLY274D, GLY280D, HIS210F, ILE150D, ILE195F, ILE212F, ILE233F, ILE250F, LEU147D, LEU149D, LEU200D, LEU211F, LEU229F, LEU240D, LEU272D, LEU282D, LEU282F, LEU284D, LEU284F, LEU285D, LEU285F, LYS173D, LYS252F, LYS283D, LYS283F, MET208F, MET236D, MET236F, PHE172D, PHE193F, PHE194D, PHE194F, PHE230F, PHE278D, PHE279D, PRO237D, PRO237F, PRO241D, SER171D, SER244D, SER244F, SER247D, SER247F, SER271D, THR143D, THR190F, THR202D, THR228F, THR239D, THR277D, TYR192F, TYR196D, TYR196F, TYR201D, TYR206F, TYR246D, TYR246F, VAL142D, VAL142F, VAL199D, VAL227F, VAL276D
• D-J: ALA207D, ALA262D, ARG231D, ARG265D, ARG30J, ASN235D, ASP26J, CYS232D, GLN213D, GLN234D, GLU266D, GLY161D, GLY209D, HIS210D, HIS24J, HIS31J, ILE233D, ILE263D, LEU211D, LEU226D, LEU229D, LEU27J, LEU28J, MET208D, PHE230D, PRO264D, SER162D, THR205D, THR228D, TRP25J, TRP32J, TYR163D, TYR201D, TYR206D, VAL227D, VAL29J, VAL33J
• D-L: ARG30L, ASN242D, ASN243D, ASP26L, ASP273D, ASP275D, CYS34L, GLY274D, HIS31L, LEU200D, LEU240D, LEU28L, PRO241D, SER271D, THR202D, TRP32L, VAL276D, VAL29L, VAL33L
• E-F: ALA207E, ALA248E, ALA248F, ALA251E, ALA281F, ARG174F, ARG231E, ARG265E, ASN235E, ASN235F, ASN242F, ASN243E, ASN243F, ASP145F, ASP203F, ASP273F, ASP275F, CYS146F, CYS232E, CYS245E, CYS245F, GLN144E, GLN144F, GLN148F, GLN198F, GLN234E, GLN234F, GLU238F, GLY175F, GLY191E, GLY197F, GLY209E, GLY249E, GLY274F, GLY280F, HIS210E, ILE150F, ILE195E, ILE195F, ILE212E, ILE233E, ILE233F, ILE250E, LEU147F, LEU149F, LEU200F, LEU211E, LEU229E, LEU240F, LEU272F, LEU282E, LEU282F, LEU284E, LEU284F, LEU285E, LEU285F, LYS173F, LYS204F, LYS252E, LYS283E, LYS283F, MET208E, MET236E, MET236F, PHE172F, PHE193E, PHE194E, PHE194F, PHE230E, PHE278F, PHE279F, PRO237E, PRO237F, PRO241F, SER171F, SER244E, SER244F, SER247E, SER247F, SER271F, THR143F, THR190E, THR202F, THR228E, THR239F, THR277F, TYR192E, TYR196E, TYR196F, TYR201F, TYR206E, TYR246E, TYR246F, VAL142E, VAL142F, VAL199F, VAL227E, VAL276F
• E-J: ARG30J, ASN242E, ASN243E, ASP26J, ASP273E, ASP275E, CYS34J, GLY274E, HIS31J, LEU200E, LEU240E, LEU28J, PRO241E, SER244E, SER271E, THR202E, TRP32J, VAL276E, VAL29J, VAL33J
• E-K: ALA207E, ALA262E, ARG231E, ARG265E, ARG30K, ASN235E, ASP26K, CYS232E, GLN213E, GLN234E, GLU266E, GLY161E, GLY209E, HIS210E, HIS24K, HIS31K, ILE233E, ILE263E, LEU211E, LEU226E, LEU229E, LEU27K, LEU28K, MET208E, MET236E, PHE230E, PRO264E, SER162E, THR205E, THR228E, TRP25K, TRP32K, TYR163E, TYR201E, TYR206E, VAL227E, VAL29K, VAL33K
• F-G: ARG30G, ASP222F, GLY221F
• F-K: ARG30K, ASN242F, ASN243F, ASP26K, ASP273F, ASP275F, CYS34K, HIS31K, LEU200F, LEU240F, LEU28K, PRO241F, SER271F, THR202F, TRP32K, VAL276F, VAL29K, VAL33K
• F-L: ALA207F, ALA262F, ARG231F, ARG265F, ARG30L, ASN235F, ASP26L, CYS232F, CYS245F, CYS34L, GLN213F, GLN234F, GLU266F, GLY161F, GLY209F, HIS210F, HIS24L, HIS31L, ILE233F, ILE263F, LEU211F, LEU224F, LEU27L, LEU28L, MET208F, PRO264F, SER162F, THR205F, THR228F, TRP25L, TRP32L, TYR163F, TYR201F, TYR206F, VAL227F, VAL29L, VAL33L