3N70

the crystal structure of the p-loop ntpase domain of the sigma-54 transport activator from e. coli to 2.8a

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 44
  • Norm. En. per Res.: -2.4822
• Hub Node: A(5)

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	-11.4866	-38.9436	-50.8618	-101.2919	51	24	0	3798	3	21	25
A-D	-18.1641	-21.2127	-69.8396	-109.2163	44	6	2	3028	1	8	11
A-E	0.0	0.0	-64.8896	-64.8896	59	0	4	3126	0	1	10
A-F	0.0	0.0	-47.7719	-47.7719	52	1	8	2657	0	5	4
A-H	0.0	0.0	-19.953	-19.953	16	8	0	1040	0	4	3
B-C	-6.2243	0.0	-46.5317	-52.756	36	1	4	1967	0	4	4
B-D	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
B-E	0.0	0.0	-68.1886	-68.1886	44	13	8	3172	0	3	2
C-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	0
D-E	0.0	0.0	-0.0167	-0.0167	5	0	0	13	0	4	4
E-F	-18.8326	-6.7819	-31.8444	-57.4589	60	17	0	4217	0	22	24
E-H	0.0	-17.1607	-44.5246	-61.6853	44	11	3	3045	1	11	13
F-G	0.0	0.0	-32.9085	-32.9085	31	4	3	1572	0	3	1
G-H	0.0	0.0	-0.0058	-0.0058	5	0	0	6	0	0	0

Interface residues

• A-B: ALA207A, ALA207B, ALA264B, ARG179A, ARG232A, ARG232B, ASN206A, ASN206B, ASN266A, ASN266B, ASP205A, ASP205B, ASP256A, ASP256B, GLN209A, GLN234A, GLN234B, GLN235A, GLN235B, GLU201A, GLU228A, GLU228B, GLU233A, GLU233B, HIS226A, HIS226B, HIS229A, HIS229B, HIS267A, HIS267B, ILE268A, ILE268B, LEU202A, LEU202B, LEU230A, LEU230B, LEU262B, PRO175A, PRO175B, PRO204A, PRO204B, PRO208A, PRO208B, PRO227A, PRO227B, SER265A, SER265B, THR203A, THR203B, THR231A, THR231B
• A-D: ALA183A, ALA193A, ALA193D, ARG184A, ARG191D, ARG200A, ASN192D, ASN206A, GLN160D, GLN188A, GLN188D, GLN194A, GLN194D, GLN209A, GLU164D, GLU196A, GLU196D, GLU201A, GLY190D, GLY195A, GLY195D, GLY219D, GLY220D, HIS187A, HIS187D, ILE254A, LEU159D, LEU186D, LEU202A, LEU216D, PHE189D, PHE197A, PHE197D, PHE213A, SER163D, THR181A, THR203A, THR221A, TYR185A, TYR185D, TYR199A, VAL198A, VAL198D, VAL223A
• A-E: ALA174A, ALA174E, ALA264A, ALA264E, ALA282A, ALA282E, ARG148A, ARG148E, ARG179A, ARG179E, ASP256A, ASP256E, CYS283A, CYS283E, GLN154A, GLU150A, GLU201E, GLU261A, GLU261E, GLY147A, GLY173A, GLY173E, GLY176A, GLY176E, GLY178A, GLY178E, ILE146A, ILE152A, ILE152E, ILE281A, LEU262A, LEU262E, LEU284A, LEU284E, LEU286A, LEU286E, PRO175A, PRO175E, PRO285A, PRO285E, SER149A, SER258A, SER258E, SER265A, SER265E, THR177A, THR177E, THR257A, THR257E, THR287A, TRP151A, TRP151E, TYR155A, TYR155E, TYR172A, TYR172E, TYR199E, VAL260A, VAL260E
• A-F: ALA174F, ALA263A, ALA264A, ALA264F, ALA270A, ALA277A, ALA282F, ARG158A, ARG179F, ARG247A, ASN153F, ASN266A, ASP256F, CYS275A, CYS283F, GLN154F, GLN240A, GLN242A, GLN244A, GLN280A, GLU150F, GLU261A, GLU261F, GLU271A, GLY173F, GLY176F, GLY178F, HIS267A, ILE268A, ILE269A, ILE281F, LEU259A, LEU262A, LEU284F, PRO175F, PRO285F, SER149F, SER243A, SER258A, SER258F, SER265A, THR177F, THR257F, TRP151A, TRP151F, TYR155F, TYR172F, TYR273A, TYR274A, VAL239A, VAL260A, VAL260F
• A-H: ALA183H, ARG148A, ARG184H, GLN188H, GLU150A, GLY147A, GLY178H, GLY182H, ILE146A, PHE189H, PHE197H, SER149A, THR181H, TRP151A, TYR185H, TYR199H
• B-C: ALA168B, ALA263C, ALA270B, ALA270C, ALA277B, ALA277C, CYS275B, CYS275C, GLN161B, GLN280B, GLN280C, GLU261C, GLU271B, GLU271C, ILE167B, ILE281C, LEU259B, LEU259C, LEU272C, PHE276B, PHE276C, SER258C, THR165B, THR279B, THR279C, TRP170B, TYR172C, TYR236C, TYR273B, TYR273C, TYR274B, TYR274C, VAL169B, VAL239C, VAL260B, VAL260C
• B-D: ARG232B, TYR185D
• B-E: ALA174B, ALA263E, ALA264B, ALA264E, ALA270E, ALA277E, ALA282B, ARG179B, ASP256B, CYS275E, CYS283B, GLN154B, GLN280E, GLU261B, GLU261E, GLU271E, GLY173B, GLY176B, GLY255B, ILE268E, ILE269E, ILE281B, LEU259E, LEU272E, LEU284B, PHE276E, PRO175B, PRO285B, SER258B, SER258E, SER265B, SER265E, THR177B, THR257B, THR279E, TRP151E, TYR155B, TYR172B, TYR172E, TYR236E, TYR273E, TYR274E, VAL239E, VAL260E
• C-E: ALA264C, GLN161E
• D-E: ARG148E, ARG184D, PHE197D, SER149E, TYR199D
• E-F: ALA207E, ALA207F, ALA263E, ALA263F, ALA264E, ALA264F, ARG179E, ARG232E, ARG232F, ASN206E, ASN206F, ASN266E, ASN266F, ASP205E, ASP205F, ASP256E, ASP256F, GLN234E, GLN234F, GLN235E, GLN235F, GLU201E, GLU201F, GLU228E, GLU228F, GLU233E, GLU233F, GLU261F, GLY255E, HIS226E, HIS226F, HIS229E, HIS229F, HIS267F, ILE268E, ILE268F, LEU202E, LEU202F, LEU230E, LEU230F, LEU262E, LEU262F, PRO175E, PRO175F, PRO204E, PRO204F, PRO208E, PRO208F, PRO227E, PRO227F, SER225E, SER225F, SER265E, SER265F, THR203E, THR203F, THR231E, THR231F, THR257E, THR257F
• E-H: ALA183E, ALA193E, ALA193H, ARG184E, ARG191H, ARG200E, ASN192H, ASN206E, GLN160H, GLN188E, GLN188H, GLN194E, GLN194H, GLN209E, GLU164H, GLU196E, GLU196H, GLU201E, GLY190H, GLY195H, GLY219H, GLY220H, HIS187E, HIS187H, ILE254E, LEU186H, LEU202E, LEU216E, LEU216H, LEU224E, PHE189H, PHE197E, PHE197H, PHE213E, SER163H, SER225E, THR181E, THR221E, TYR185E, TYR185H, TYR199E, VAL198E, VAL198H, VAL223E
• F-G: ALA264G, ALA270F, ALA270G, ALA277F, ALA277G, ARG158G, CYS275F, GLN280F, GLN280G, GLU261G, GLU271F, GLU271G, ILE167G, ILE281G, LEU259G, LEU272F, PHE276F, PHE276G, SER243F, SER258G, THR279F, THR279G, TRP170G, TYR172G, TYR273F, TYR273G, TYR274F, TYR274G, VAL239F, VAL260F, VAL260G
• G-H: ALA174G, ALA174H, GLN154G, GLN154H, PRO175H