2RL0

crystal structure of the fourth and fifth fibronectin f1 modules in complex with a fragment of staphylococcus aureus fnbpa-5

• Total interactions analyzed: 66
• Total true interactions: 27
• Strongest Interaction:
  • Chains: H-J
  • Int. Res.: 27
  • Norm. En. per Res.: -8.2302
• 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-G	-161.5401	-10.7853	-321.329	-493.6543	79	25	2	10939	3	24	17
A-B	-31.0951	-14.764	-106.222	-152.0811	54	13	0	3682	2	10	16
A-C	0.0	0.0	-14.4643	-14.4643	32	2	0	800	0	9	7
A-F	-8.9186	-7.0853	-64.3197	-80.3235	38	6	1	2573	0	13	10
A-K	0.0	-24.4246	-50.3639	-74.7885	42	1	0	2746	3	13	13
A-L	0.0	0.0	-2.2863	-2.2863	9	0	1	226	0	0	1
G-B	-13.7661	0.0	-6.9345	-20.7006	30	2	0	542	0	9	7
G-C	-60.5766	4.6064	-113.355	-169.3252	27	10	0	4447	0	0	3
G-F	0.0	0.0	-0.0099	-0.0099	4	0	0	11	0	0	0
G-K	0.0	0.0	-3.6594	-3.6594	10	0	0	249	0	6	4
B-C	-163.0073	2.5811	-308.81	-469.2362	80	23	2	10483	3	26	22
B-D	-35.6572	-18.1218	-124.242	-178.0209	68	8	1	4917	6	19	23
B-F	-2.7606	-2.9239	-59.2612	-64.9457	48	2	0	3149	2	13	14
B-H	0.0	0.0	-2.4871	-2.4871	9	0	1	229	0	0	1
B-K	-8.2745	-17.2759	-62.0367	-87.5871	35	2	1	2600	0	13	10
C-F	0.0	-2.6625	-4.5008	-7.1634	11	0	0	284	0	6	4
C-K	0.0	0.0	-0.008	-0.008	5	0	0	9	0	0	0
D-E	-126.7237	-26.5737	-304.226	-457.5234	81	25	2	10240	2	23	18
D-K	0.0	0.0	-0.201	-0.201	6	0	0	42	0	1	2
F-H	-166.6296	-32.9998	-258.623	-458.2523	78	27	1	9787	2	25	20
F-I	0.0	0.0	-20.5287	-20.5287	31	4	0	932	0	6	8
F-J	-4.9382	-22.6807	-4.6119	-32.2308	29	0	0	404	1	13	10
F-K	-51.2377	36.7175	-109.227	-123.7473	80	11	0	5060	2	24	26
H-I	0.0	1.9132	-10.6076	-8.6944	32	1	0	693	0	10	10
H-J	-89.8812	6.2086	-138.542	-222.2145	27	9	1	4628	0	0	9
I-J	-115.3725	4.8903	-260.422	-370.9041	66	17	2	8538	1	20	17
K-L	-174.1408	-7.1809	-285.312	-466.6336	79	38	1	10601	5	25	23

Interface residues

• A-G: ARG191A, ARG197A, ARG199A, ARG234A, ARG241A, ASN198A, ASN201A, ASN223A, ASN232A, ASN645G, ASP157A, ASP181A, ASP202A, ASP204A, ASP219A, ASP650G, CYS155A, CYS182A, CYS184A, CYS194A, CYS200A, CYS227A, CYS229A, CYS239A, GLN175A, GLN203A, GLN226A, GLN639G, GLU187A, GLU236A, GLU240A, GLU643G, GLU648G, GLU651G, GLU652G, GLY186A, GLY188A, GLY190A, GLY231A, GLY233A, GLY235A, GLY638G, HIS158A, ILE192A, ILE228A, LEU185A, LEU225A, LEU646G, LYS154A, LYS172A, LYS217A, LYS238A, MET178A, MET179A, PHE156A, PHE649G, PRO173A, SER163A, SER189A, SER196A, SER644G, SER653G, THR162A, THR183A, THR193A, THR195A, THR230A, THR641G, THR642G, THR654G, TRP170A, TRP177A, TRP215A, TRP237A, TYR164A, TYR174A, VAL180A, VAL640G, VAL647G
• A-B: ALA159A, ALA159B, ARG206A, ARG206B, ARG221A, ARG221B, ARG234A, ARG234B, ARG241A, ARG241B, ASN220A, ASN220B, ASN223A, ASN223B, ASN232A, ASN232B, ASP202A, ASP202B, ASP204A, ASP204B, ASP219A, ASP219B, GLN175A, GLN175B, GLN203A, GLN203B, GLU236A, GLU236B, GLY176A, GLY176B, GLY222A, GLY222B, GLY231A, GLY231B, GLY233B, GLY235B, LEU225A, LEU225B, LYS172B, LYS217A, LYS217B, LYS218A, LYS218B, LYS238A, LYS238B, MET178A, MET178B, PRO173B, TRP177A, TRP177B, TRP237A, TRP237B, TYR174A, TYR174B
• A-C: ARG221A, ARG234A, ARG241A, ASN201A, ASN645C, ASP219A, CYS194A, CYS239A, GLN175A, GLN203A, GLN639C, GLU236A, GLU643C, GLU648C, GLU651C, GLY235A, LEU225A, LEU646C, LYS172A, LYS217A, LYS238A, MET178A, PHE649C, SER196A, SER644C, THR641C, THR642C, TRP237A, TYR174A, VAL180A, VAL640C, VAL647C
• A-F: ARG197A, ARG197F, ARG199F, ARG210A, ARG210F, ARG234A, ASN198A, ASN198F, ASN232A, ASP181F, ASP213A, CYS182F, CYS184F, CYS229A, GLU168F, GLU171F, GLU236A, GLY167F, GLY212A, GLY231A, GLY233A, ILE211A, ILE211F, ILE228A, LYS154F, LYS172F, LYS238A, SER163F, THR162F, THR169F, THR183F, THR230A, TRP170F, TRP237A, TYR164F, VAL165F, VAL166F, VAL180F
• A-K: ARG191A, ARG197A, ARG199K, ARG210K, ARG234A, ARG234K, ASN198A, ASN232A, ASN232K, ASP181A, ASP213K, CYS182A, CYS184A, CYS194A, CYS229K, GLN226K, GLU168A, GLU171K, GLU187A, GLU236A, GLU236K, GLU240K, GLY167A, GLY186A, GLY212K, GLY233A, GLY235A, ILE211K, ILE228K, LEU185A, LYS238K, SER196A, THR169A, THR183A, THR193A, THR195A, THR214K, THR230K, TRP237K, TYR209K, VAL165A, VAL166A
• A-L: CYS184A, GLN639L, GLU187A, GLY167A, GLY186A, LEU185A, THR642L, VAL166A, VAL640L
• G-B: ARG234B, ARG241B, ASN201B, ASN645G, ASP219B, CYS194B, CYS239B, GLN175B, GLN203B, GLN639G, GLU236B, GLU643G, GLU648G, GLU651G, GLY235B, LEU646G, LYS217B, LYS238B, MET178B, PHE649G, SER196B, SER644G, THR195B, THR641G, THR642G, TRP237B, TYR174B, VAL180B, VAL640G, VAL647G
• G-C: ASN645C, ASN645G, ASP650C, ASP650G, GLN639C, GLN639G, GLU643C, GLU643G, GLU648C, GLU648G, GLU651C, GLU651G, GLY638G, LEU646C, LEU646G, PHE649C, PHE649G, SER644C, SER644G, THR641C, THR641G, THR642C, THR642G, VAL640C, VAL640G, VAL647C, VAL647G
• G-F: ARG210F, ASN198F, THR642G, VAL640G
• G-K: ARG210K, ASN198K, ASN232K, ASP650G, GLU648G, GLY212K, ILE211K, LEU646G, PHE649G, THR230K
• B-C: ARG191B, ARG197B, ARG199B, ARG221B, ARG234B, ARG241B, ASN198B, ASN201B, ASN223B, ASN232B, ASN645C, ASP157B, ASP181B, ASP202B, ASP204B, ASP219B, ASP650C, CYS155B, CYS182B, CYS184B, CYS194B, CYS200B, CYS227B, CYS229B, CYS239B, GLN175B, GLN203B, GLN226B, GLN639C, GLU187B, GLU236B, GLU240B, GLU643C, GLU648C, GLU651C, GLU652C, GLY186B, GLY188B, GLY190B, GLY231B, GLY233B, GLY235B, HIS158B, ILE192B, ILE228B, LEU185B, LEU225B, LEU646C, LYS154B, LYS172B, LYS217B, LYS238B, LYS655C, MET178B, MET179B, PHE156B, PHE649C, PRO173B, SER163B, SER189B, SER196B, SER644C, SER653C, THR162B, THR183B, THR193B, THR195B, THR230B, THR641C, THR642C, THR654C, TRP170B, TRP177B, TRP215B, TRP237B, TYR164B, TYR174B, VAL180B, VAL640C, VAL647C
• B-D: ALA159B, ALA159D, ALA160B, ALA160D, ARG199B, ARG199D, ARG210B, ARG210D, ASN198B, ASP157B, ASP157D, ASP181B, ASP181D, ASP213B, ASP213D, CYS155B, CYS155D, GLU153B, GLU153D, GLU168B, GLU168D, GLU171B, GLU171D, GLY161B, GLY161D, GLY176B, GLY176D, GLY212B, ILE211B, ILE211D, LYS154B, LYS154D, LYS172B, LYS172D, MET178B, MET178D, MET179B, MET179D, PHE156B, PHE156D, PRO173B, PRO173D, SER163B, SER163D, SER208B, SER208D, THR162B, THR162D, THR169B, THR169D, THR207B, THR207D, THR214B, TRP170B, TRP170D, TRP177B, TRP177D, TYR164B, TYR164D, TYR174B, TYR174D, TYR209B, TYR209D, VAL165B, VAL165D, VAL166D, VAL180B, VAL180D
• B-F: ARG191B, ARG197B, ARG199F, ARG210F, ARG234B, ASN198B, ASN232B, ASN232F, ASP181B, ASP181F, ASP213F, CYS182B, CYS184B, CYS194B, CYS227F, CYS229F, CYS239F, GLN226F, GLU168B, GLU171F, GLU187B, GLU236B, GLU236F, GLU240F, GLY167B, GLY186B, GLY212F, GLY231B, GLY231F, GLY233B, GLY235B, ILE211F, ILE228F, LEU185B, LYS238F, MET179F, SER196B, THR169B, THR183B, THR193B, THR195B, THR214F, THR230F, TRP170F, TRP237F, TYR209F, VAL165B, VAL166B
• B-H: CYS184B, GLN639H, GLU187B, GLY167B, GLY186B, LEU185B, THR642H, VAL166B, VAL640H
• B-K: ARG197B, ARG197K, ARG199K, ARG210B, ARG210K, ARG234B, ASN198B, ASN198K, ASN232B, ASP181K, ASP213B, CYS182K, CYS184K, CYS229B, GLU168K, GLU171K, GLU236B, GLY167K, GLY212B, GLY231B, GLY233B, ILE211B, ILE228B, LYS154K, LYS238B, SER163K, THR162K, THR169K, THR183K, THR230B, TRP170K, TRP237B, TYR164K, VAL165K, VAL166K
• C-F: ARG210F, ASN198F, ASN232F, ASP650C, GLU648C, GLY212F, ILE211F, LEU646C, PHE649C, THR230F, VAL647C
• C-K: ARG197K, ARG210K, ASN198K, THR642C, VAL640C
• D-E: ALA159D, ARG191D, ARG197D, ARG199D, ARG206D, ARG234D, ARG241D, ASN198D, ASN201D, ASN232D, ASN645E, ASP157D, ASP181D, ASP202D, ASP204D, ASP219D, ASP650E, CYS155D, CYS182D, CYS184D, CYS194D, CYS200D, CYS227D, CYS229D, CYS239D, GLN175D, GLN203D, GLN226D, GLN639E, GLU153D, GLU187D, GLU236D, GLU240D, GLU643E, GLU648E, GLU651E, GLU652E, GLY186D, GLY188D, GLY190D, GLY231D, GLY233D, GLY235D, HIS158D, ILE192D, ILE228D, LEU185D, LEU225D, LEU646E, LYS154D, LYS172D, LYS238D, MET178D, MET179D, PHE156D, PHE649E, PRO173D, SER163D, SER189D, SER196D, SER208D, SER644E, SER653E, THR162D, THR183D, THR193D, THR195D, THR207D, THR230D, THR641E, THR642E, THR654E, TRP170D, TRP177D, TRP215D, TRP237D, TYR164D, TYR174D, VAL180D, VAL640E, VAL647E
• D-K: GLU153K, GLU168D, GLY167D, VAL165D, VAL165K, VAL166D
• F-H: ARG191F, ARG197F, ARG199F, ARG234F, ARG241F, ASN198F, ASN201F, ASN223F, ASN232F, ASN645H, ASP157F, ASP181F, ASP202F, ASP204F, ASP219F, ASP650H, CYS155F, CYS182F, CYS184F, CYS194F, CYS200F, CYS227F, CYS229F, CYS239F, GLN175F, GLN203F, GLN226F, GLN639H, GLU187F, GLU236F, GLU240F, GLU643H, GLU648H, GLU651H, GLU652H, GLY186F, GLY188F, GLY190F, GLY231F, GLY233F, GLY235F, HIS158F, ILE192F, ILE228F, LEU185F, LEU225F, LEU646H, LYS154F, LYS172F, LYS217F, LYS238F, LYS655H, MET178F, MET179F, PHE156F, PHE649H, SER163F, SER189F, SER196F, SER644H, SER653H, THR162F, THR183F, THR193F, THR195F, THR230F, THR641H, THR642H, THR654H, TRP170F, TRP177F, TRP215F, TRP237F, TYR164F, TYR174F, VAL180F, VAL640H, VAL647H
• F-I: ALA159I, ARG197I, ARG206F, ARG206I, ARG221F, ARG234F, ARG234I, ASN201F, ASP202F, ASP202I, ASP204F, ASP204I, GLN175F, GLN175I, GLN203F, GLN203I, GLY233I, HIS158I, LYS217F, MET178F, MET178I, SER196F, THR195I, THR205F, TRP177F, TRP177I, TRP237F, TRP237I, TYR174F, TYR174I, VAL180F
• F-J: ARG191F, ARG234F, ASN645J, ASP650J, CYS194F, CYS239F, GLN175F, GLN203F, GLU236F, GLU643J, GLU648J, GLY233F, GLY235F, ILE192F, LEU646J, LYS238F, MET178F, PHE649J, SER189F, SER196F, SER644J, THR193F, THR195F, THR641J, THR642J, TRP237F, TYR174F, VAL640J, VAL647J
• F-K: ALA159F, ALA159K, ALA160F, ALA160K, ARG199F, ARG199K, ARG206F, ARG206K, ARG210F, ARG210K, ASN201F, ASN201K, ASP157F, ASP157K, ASP202F, ASP202K, ASP204F, ASP204K, ASP213F, ASP213K, CYS227F, CYS227K, GLN175F, GLN175K, GLN226F, GLN226K, GLU168F, GLU168K, GLU171F, GLU171K, GLY161F, GLY161K, GLY176F, GLY176K, HIS158F, HIS158K, LEU224F, LEU224K, LEU225F, LYS154F, LYS154K, LYS172F, LYS172K, LYS217F, LYS217K, MET178F, MET178K, MET179F, MET179K, PHE156F, PHE156K, PRO173F, PRO173K, SER163F, SER163K, SER208F, SER208K, SER216F, SER216K, THR162F, THR162K, THR205F, THR205K, THR207F, THR207K, THR214F, THR214K, TRP170F, TRP170K, TRP177F, TRP177K, TRP215F, TRP215K, TYR164F, TYR164K, TYR174F, TYR174K, TYR209F, TYR209K, VAL180F
• H-I: ARG191I, ARG234I, ASN201I, ASN645H, ASP202I, ASP204I, ASP650H, CYS194I, CYS239I, GLN175I, GLN203I, GLN639H, GLU236I, GLU643H, GLU648H, GLY235I, ILE192I, LEU646H, LYS238I, MET178I, PHE649H, SER189I, SER196I, SER644H, THR193I, THR195I, THR641H, THR642H, TRP237I, TYR174I, VAL640H, VAL647H
• H-J: ASN645H, ASN645J, ASP650H, ASP650J, GLN639H, GLU643H, GLU643J, GLU648H, GLU648J, GLU651H, GLU651J, GLU652H, GLU652J, LEU646H, LEU646J, PHE649H, PHE649J, SER644H, SER644J, THR641H, THR641J, THR642H, THR642J, VAL640H, VAL640J, VAL647H, VAL647J
• I-J: ARG191I, ARG197I, ARG199I, ARG206I, ARG234I, ASN198I, ASN201I, ASN232I, ASN645J, ASP157I, ASP181I, ASP202I, ASP204I, ASP650J, CYS155I, CYS182I, CYS194I, CYS200I, CYS227I, CYS229I, CYS239I, GLN175I, GLN203I, GLN226I, GLU187I, GLU236I, GLU240I, GLU643J, GLU648J, GLU651J, GLU652J, GLY186I, GLY188I, GLY190I, GLY231I, GLY233I, GLY235I, HIS158I, ILE192I, ILE228I, LEU185I, LEU646J, LYS172I, LYS238I, MET178I, MET179I, PHE156I, PHE649J, PRO173I, SER189I, SER196I, SER644J, THR183I, THR193I, THR195I, THR230I, THR641J, THR642J, TRP170I, TRP177I, TRP215I, TRP237I, TYR174I, VAL180I, VAL640J, VAL647J
• K-L: ALA159K, ARG191K, ARG197K, ARG199K, ARG234K, ARG241K, ASN198K, ASN201K, ASN232K, ASN645L, ASP157K, ASP181K, ASP202K, ASP204K, ASP219K, ASP650L, CYS155K, CYS182K, CYS184K, CYS194K, CYS200K, CYS227K, CYS229K, CYS239K, GLN175K, GLN203K, GLN226K, GLN639L, GLU187K, GLU236K, GLU240K, GLU643L, GLU648L, GLU651L, GLU652L, GLY186K, GLY188K, GLY190K, GLY231K, GLY233K, GLY235K, HIS158K, ILE192K, ILE228K, LEU185K, LEU225K, LEU646L, LYS154K, LYS172K, LYS217K, LYS238K, LYS655L, MET178K, MET179K, PHE156K, PHE649L, PRO173K, SER163K, SER189K, SER196K, SER644L, SER653L, THR162K, THR183K, THR193K, THR195K, THR230K, THR641L, THR642L, THR654L, TRP170K, TRP177K, TRP215K, TRP237K, TYR164K, TYR174K, VAL180K, VAL640L, VAL647L