2P5T

molecular and structural characterization of the pezat chromosomal toxin-antitoxin system of the human pathogen streptococcus pneumoniae

• Total interactions analyzed: 36
• Total true interactions: 13
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 154
  • Norm. En. per Res.: -5.2308
• 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
X-D	0.0	0.0	-2.4399	-2.4399	14	0	0	305	0	0	0
X-H	0.0	0.0	-11.8355	-11.8355	22	0	0	848	0	0	0
A-B	-39.8734	-253.2886	-356.918	-650.08	150	16	3	15189	21	78	57
A-C	-26.4028	-85.8349	-220.122	-332.3596	91	22	3	9439	6	40	48
A-D	0.0	0.0	-0.0883	-0.0883	3	0	0	34	0	0	1
B-C	0.0	0.0	-0.0618	-0.0618	2	0	0	22	0	0	1
C-D	-61.2995	-273.1708	-358.342	-692.8123	147	15	2	15192	19	78	55
D-H	-38.5256	67.9794	-265.187	-235.7332	91	21	5	10108	4	48	45
E-F	-82.0845	-319.832	-403.629	-805.5455	154	17	3	16856	29	79	61
E-G	-24.4408	-93.4598	-243.859	-361.7596	92	11	3	9713	7	40	45
E-H	0.0	0.0	-0.6984	-0.6984	4	0	0	70	0	2	1
F-G	0.0	0.0	-0.0118	-0.0118	2	0	0	9	0	0	1
G-H	-75.3315	-279.6533	-292.654	-647.6388	150	37	2	14670	18	78	55

Interface residues

• X-D: ASN248D, GLU244D, GLU249D, LEU251D, LYS245D, UNK10X, UNK11X, UNK12X, UNK13X, UNK4X, UNK5X, UNK7X, UNK8X, UNK9X
• X-H: ARG119H, ASP122H, ASP92H, GLN4H, GLU88H, HIS183H, LYS91H, THR120H, TYR89H, UNK10X, UNK11X, UNK12X, UNK13X, UNK14X, UNK15X, UNK16X, UNK17X, UNK18X, UNK19X, UNK27X, VAL121H, VAL123H
• A-B: ALA14B, ALA16B, ALA43B, ALA87A, ARG157B, ARG17B, ARG205B, ARG207B, ARG20B, ARG246B, ARG24B, ARG50B, ARG69B, ARG85A, ARG92A, ARG95A, ASN125A, ASN165B, ASN18B, ASN59B, ASN68A, ASN88A, ASP105A, ASP106A, ASP116A, ASP117A, ASP120A, ASP206B, ASP64B, ASP66B, ASP72A, ASP98A, GLN168B, GLN204B, GLN234B, GLN53B, GLN57B, GLN71B, GLN79B, GLN80B, GLN97A, GLU107A, GLU10B, GLU115B, GLU130A, GLU146A, GLU153A, GLU160B, GLU236B, GLU238B, GLU55B, GLU71A, GLU74A, GLU77B, GLU80A, GLU84A, GLY101A, GLY243B, GLY25B, GLY42B, GLY44B, GLY58B, HIS123A, HIS13B, HIS49B, HIS72B, HIS74B, ILE102A, ILE104A, ILE112A, ILE122A, ILE126A, ILE135A, ILE143B, ILE156B, ILE164B, ILE48B, ILE51B, ILE60B, ILE62B, ILE63B, ILE79A, ILE81A, LEU113A, LEU113B, LEU118A, LEU121A, LEU128A, LEU149B, LEU152B, LEU15B, LEU161B, LEU19B, LEU22B, LEU240B, LEU250B, LEU37B, LEU67A, LEU75A, LEU76B, LEU77A, LEU78B, LEU90A, LEU93A, LYS12B, LYS26B, LYS45B, LYS52B, LYS54B, LYS78A, LYS83A, MET114A, MET239B, PHE56B, PHE68B, PRO69A, PRO73B, SER103A, SER108A, SER115A, SER119A, SER150B, SER153B, SER208B, SER21B, SER41B, SER67B, SER70B, SER91A, SER99A, THR124A, THR131A, THR145B, THR154B, THR23B, THR46B, THR47B, THR76A, TYR127A, TYR73A, TYR75B, TYR94A, TYR96A, VAL129A, VAL157A, VAL235B, VAL242B, VAL61B, VAL70A, VAL82A
• A-C: ARG137A, ARG137C, ARG147A, ARG147C, ARG155A, ARG155C, ARG85A, ARG85C, ASN109A, ASN109C, ASN125A, ASN125C, ASP106A, ASP106C, ASP116A, ASP116C, ASP117A, ASP117C, ASP120A, ASP120C, ASP133A, ASP133C, ASP143A, ASP143C, GLN100A, GLN100C, GLU107A, GLU107C, GLU134A, GLU134C, GLU136A, GLU136C, GLU146A, GLU146C, GLU150A, GLU150C, GLU153A, GLU153C, GLY140A, GLY140C, GLY144A, GLY144C, ILE102A, ILE102C, ILE112A, ILE112C, ILE135A, ILE135C, ILE145A, ILE145C, ILE151A, ILE151C, LEU113A, LEU113C, LEU118A, LEU118C, LEU121A, LEU121C, LEU142A, LEU142C, LEU149A, LEU149C, LEU93C, LYS78A, LYS78C, MET114A, MET114C, MET148A, MET148C, PHE132A, PHE132C, PRO110A, PRO110C, SER108A, SER108C, SER115A, SER115C, SER139A, SER139C, SER152A, SER152C, THR131A, THR131C, TRP111A, TRP111C, TYR138A, TYR138C, TYR141A, TYR141C, TYR96A, TYR96C
• A-D: ARG155A, ARG24D, ILE151A
• B-C: ARG24B, ILE151C
• C-D: ALA14D, ALA16D, ALA43D, ALA87C, ARG157D, ARG17D, ARG205D, ARG207D, ARG20D, ARG246D, ARG24D, ARG50D, ARG69D, ARG85C, ARG92C, ARG95C, ASN125C, ASN165D, ASN18D, ASN59D, ASN68C, ASN88C, ASP105C, ASP106C, ASP116C, ASP117C, ASP120C, ASP206D, ASP64D, ASP66D, ASP72C, ASP98C, GLN168D, GLN204D, GLN234D, GLN241D, GLN53D, GLN57D, GLN71D, GLN79D, GLN97C, GLU107C, GLU10D, GLU115D, GLU130C, GLU153C, GLU160D, GLU236D, GLU238D, GLU55D, GLU71C, GLU74C, GLU77D, GLU80C, GLU84C, GLY101C, GLY25D, GLY42D, GLY44D, GLY58D, GLY65D, HIS123C, HIS13D, HIS49D, HIS72D, HIS74D, ILE102C, ILE104C, ILE112C, ILE122C, ILE126C, ILE135C, ILE143D, ILE156D, ILE164D, ILE48D, ILE51D, ILE60D, ILE62D, ILE63D, ILE79C, ILE81C, LEU113C, LEU113D, LEU121C, LEU128C, LEU149D, LEU15D, LEU161D, LEU19D, LEU22D, LEU240D, LEU250D, LEU67C, LEU75C, LEU76D, LEU77C, LEU89C, LEU90C, LEU93C, LYS12D, LYS26D, LYS45D, LYS52D, LYS54D, LYS78C, LYS83C, MET239D, MET66C, PHE132C, PHE56D, PHE68D, PRO69C, PRO73D, SER103C, SER108C, SER115C, SER119C, SER150D, SER153D, SER208D, SER21D, SER41D, SER67D, SER70D, SER91C, SER99C, SER9D, THR124C, THR131C, THR145D, THR154D, THR23D, THR46D, THR47D, THR76C, TYR127C, TYR73C, TYR75D, TYR94C, TYR96C, VAL129C, VAL235D, VAL242D, VAL61D, VAL70C, VAL82C
• D-H: ARG119D, ARG119H, ASN182D, ASN182H, ASN248D, ASN248H, ASP178D, ASP178H, ASP186D, ASP186H, GLN225D, GLN225H, GLN234D, GLN241D, GLN241H, GLN40D, GLN40H, GLU148D, GLU148H, GLU159H, GLU175D, GLU226D, GLU226H, GLU231D, GLU231H, GLU236D, GLU236H, GLU238D, GLU238H, GLU244D, GLU244H, GLY230D, GLY230H, GLY243D, GLY243H, HIS176D, HIS177D, HIS183D, HIS183H, ILE156H, ILE180D, ILE180H, LEU149D, LEU149H, LEU152D, LEU152H, LEU155D, LEU155H, LEU184D, LEU240D, LEU240H, LEU247D, LEU247H, LEU251D, LEU251H, LYS146D, LYS146H, LYS174D, LYS237D, LYS237H, LYS245D, LYS245H, MET239D, MET239H, PHE179D, PHE179H, PHE228D, PHE228H, PHE229D, PHE229H, PRO147D, PRO147H, PRO173D, SER150D, SER150H, SER153H, SER233D, SER233H, THR145D, THR154D, TRP232D, TRP232H, TYR151D, TYR151H, TYR158H, VAL181D, VAL181H, VAL185D, VAL185H, VAL242D, VAL242H
• E-F: ALA14F, ALA158E, ALA16F, ALA43F, ALA87E, ARG157F, ARG17F, ARG205F, ARG207F, ARG20F, ARG246F, ARG24F, ARG50F, ARG69F, ARG85E, ARG92E, ARG95E, ASN125E, ASN165F, ASN18F, ASN59F, ASN68E, ASN88E, ASP105E, ASP106E, ASP116E, ASP117E, ASP120E, ASP206F, ASP64F, ASP66F, ASP72E, ASP98E, GLN204F, GLN234F, GLN241F, GLN53F, GLN57F, GLN71F, GLN79F, GLN97E, GLU107E, GLU10F, GLU115F, GLU130E, GLU134E, GLU153E, GLU160F, GLU236F, GLU238F, GLU55F, GLU71E, GLU74E, GLU77F, GLU80E, GLU84E, GLY101E, GLY243F, GLY25F, GLY42F, GLY44F, GLY58F, GLY86E, HIS123E, HIS13F, HIS49F, HIS72F, HIS74F, ILE102E, ILE104E, ILE112E, ILE122E, ILE126E, ILE135E, ILE143F, ILE156F, ILE164F, ILE48F, ILE51F, ILE60F, ILE62F, ILE63F, ILE79E, ILE81E, LEU113E, LEU113F, LEU118E, LEU121E, LEU128E, LEU149F, LEU152F, LEU15F, LEU161F, LEU19F, LEU22F, LEU240F, LEU67E, LEU75E, LEU76F, LEU77E, LEU89E, LEU90E, LEU93E, LYS12F, LYS237F, LYS26F, LYS45F, LYS52F, LYS54F, LYS65E, LYS78E, LYS83E, MET156E, MET239F, MET66E, PHE132E, PHE56F, PHE68F, PRO69E, PRO73F, SER103E, SER108E, SER115E, SER119E, SER150F, SER153F, SER208F, SER21F, SER233F, SER41F, SER67F, SER70F, SER91E, SER99E, THR124E, THR131E, THR145F, THR154F, THR23F, THR46F, THR47F, THR76E, TYR127E, TYR158F, TYR73E, TYR75F, TYR94E, TYR96E, VAL129E, VAL235F, VAL242F, VAL61F, VAL70E, VAL82E
• E-G: ARG137E, ARG137G, ARG147E, ARG147G, ARG155E, ARG155G, ARG85E, ARG85G, ASN109E, ASN109G, ASN125E, ASN125G, ASP106E, ASP106G, ASP116E, ASP116G, ASP117E, ASP117G, ASP120E, ASP120G, ASP133E, ASP133G, ASP143E, ASP143G, GLN100E, GLN100G, GLN97E, GLU107E, GLU107G, GLU134E, GLU134G, GLU136E, GLU136G, GLU146E, GLU146G, GLU150E, GLU150G, GLU153E, GLU153G, GLY140E, GLY140G, GLY144E, GLY144G, ILE102E, ILE102G, ILE112E, ILE112G, ILE135E, ILE135G, ILE145E, ILE145G, ILE151E, ILE151G, LEU113E, LEU113G, LEU118E, LEU118G, LEU121E, LEU121G, LEU142E, LEU142G, LEU149E, LEU149G, LEU93E, LEU93G, LYS154E, LYS78E, LYS78G, MET114E, MET114G, MET148E, MET148G, PHE132E, PHE132G, PRO110E, PRO110G, SER108E, SER108G, SER115E, SER115G, SER139E, SER139G, SER152E, SER152G, TRP111E, TRP111G, TYR138E, TYR138G, TYR141E, TYR141G, TYR96E, TYR96G
• E-H: ARG147E, ARG20H, ARG24H, ILE151E
• F-G: ARG24F, ILE151G
• G-H: ALA14H, ALA16H, ALA43H, ALA87G, ARG157H, ARG17H, ARG205H, ARG207H, ARG20H, ARG246H, ARG24H, ARG50H, ARG69H, ARG85G, ARG92G, ARG95G, ASN125G, ASN165H, ASN18H, ASN59H, ASN68G, ASN88G, ASP105G, ASP106G, ASP116G, ASP117G, ASP120G, ASP206H, ASP64H, ASP66H, ASP72G, ASP98G, GLN100G, GLN204H, GLN234H, GLN241H, GLN53H, GLN57H, GLN71H, GLN79H, GLN97G, GLU107G, GLU10H, GLU115H, GLU130G, GLU146G, GLU153G, GLU159H, GLU160H, GLU236H, GLU238H, GLU55H, GLU71G, GLU74G, GLU77H, GLU80G, GLU84G, GLY243H, GLY25H, GLY42H, GLY44H, GLY58H, HIS123G, HIS13H, HIS49H, HIS72H, HIS74H, ILE102G, ILE104G, ILE112G, ILE122G, ILE126G, ILE135G, ILE143H, ILE156H, ILE164H, ILE48H, ILE51H, ILE60H, ILE62H, ILE63H, ILE79G, ILE81G, LEU113G, LEU113H, LEU118G, LEU121G, LEU128G, LEU142G, LEU149H, LEU152H, LEU15H, LEU161H, LEU19H, LEU22H, LEU240H, LEU67G, LEU75G, LEU76H, LEU77G, LEU90G, LEU93G, LYS12H, LYS26H, LYS45H, LYS52H, LYS54H, LYS78G, LYS83G, MET114G, MET239H, MET66G, PHE56H, PHE68H, PRO69G, PRO73H, SER103G, SER108G, SER115G, SER119G, SER150H, SER153H, SER208H, SER21H, SER41H, SER67H, SER70H, SER91G, SER99G, THR124G, THR131G, THR145H, THR154H, THR23H, THR46H, THR47H, THR76G, TYR127G, TYR158H, TYR162H, TYR73G, TYR75H, TYR94G, TYR96G, VAL129G, VAL235H, VAL242H, VAL61H, VAL70G, VAL82G