1NW2

the crystal structure of the mutant r82e of thioredoxin from alicyclobacillus acidocaldarius

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 48
  • Norm. En. per Res.: -2.7269
• Hub Node: A(4)

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	-20.4985	27.3762	-93.9232	-87.0455	57	5	1	4464	1	7	6
A-C	0.0	0.0	-93.0611	-93.0611	52	2	2	3971	0	6	1
A-D	-24.2105	40.8695	-151.028	-134.369	64	5	1	5792	0	2	8
A-H	0.0	0.0	-0.0376	-0.0376	7	0	0	20	0	2	3
B-C	-21.1069	23.4566	-157.115	-154.7653	64	4	0	6035	0	2	8
B-D	0.0	0.0	-0.0107	-0.0107	4	0	0	6	0	0	0
B-F	0.0	-7.5607	-13.6378	-21.1985	22	0	0	920	0	8	4
B-H	-20.4252	26.1514	-118.062	-112.3358	47	16	2	4696	2	18	20
C-D	-29.8069	7.2752	-108.602	-131.1337	59	5	1	4729	1	6	8
D-E	0.0	0.0	-0.0066	-0.0066	2	0	0	6	0	1	2
D-F	-37.9466	25.871	-118.814	-130.8896	48	6	2	4373	2	17	20
D-H	0.0	0.0	-0.0116	-0.0116	2	0	0	9	0	0	1
E-F	-19.4058	26.9097	-80.0275	-72.5236	60	12	1	4380	1	7	7
E-G	0.0	0.0	-95.1293	-95.1293	52	0	2	4132	0	5	1
E-H	-26.3384	18.5201	-159.598	-167.4164	68	3	0	6159	0	1	8
F-G	-23.3613	19.335	-143.327	-147.3533	64	3	1	5747	0	2	8
F-H	0.0	0.0	-0.01	-0.01	2	0	0	6	0	0	0
G-H	-22.284	17.8905	-114.903	-119.2965	60	5	1	5005	1	6	6

Interface residues

• A-B: ALA101A, ALA98A, ASP102A, ASP102B, GLN66A, GLN66B, GLN86A, GLN86B, GLN91A, GLN91B, GLN95A, GLN95B, GLN99A, GLN99B, GLU82A, GLU82B, GLY68A, GLY68B, GLY80A, GLY81A, GLY89A, GLY89B, ILE69A, ILE69B, ILE72B, ILE76A, ILE76B, ILE88A, ILE88B, LEU100B, LEU75A, LEU75B, LEU77A, LEU77B, LEU87A, LEU87B, LYS79A, LYS85A, LYS85B, MET70A, MET70B, PHE67A, PHE67B, PHE78A, PRO31B, PRO83A, PRO83B, SER65A, SER65B, SER71A, SER71B, THR74A, THR74B, TYR90B, VAL103B, VAL84A, VAL84B
• A-C: ALA98A, ALA98C, ARG33A, ARG33C, CYS29A, CYS29C, CYS32A, CYS32C, GLN86A, GLN91A, GLN91C, GLN95A, GLN95C, GLN99A, GLN99C, GLU94A, GLU94C, GLY30A, GLY30C, GLY89A, GLY89C, ILE72A, ILE72C, ILE88A, ILE88C, LEU87A, LEU87C, LEU96A, LEU96C, LYS93A, LYS93C, MET34A, MET34C, MET35A, MET35C, MET70A, MET70C, PRO31A, PRO31C, PRO73A, PRO73C, PRO92A, PRO92C, SER71A, SER71C, THR74A, THR74C, TRP28C, TYR90A, TYR90C, VAL38A, VAL38C
• A-D: ALA26A, ALA26D, ALA27A, ALA27D, ARG33A, ARG33D, ASN56A, ASN56D, ASN60A, ASN60D, ASP58A, ASP58D, CYS29A, CYS29D, CYS32A, CYS32D, GLN66A, GLN66D, GLU59A, GLU59D, GLU62A, GLU62D, GLY30A, GLY30D, GLY68A, GLY68D, GLY89A, GLY89D, ILE69A, ILE69D, ILE72A, ILE72D, ILE88A, ILE88D, MET70A, MET70D, PHE24A, PHE24D, PHE67A, PHE67D, PRO31A, PRO31D, PRO61A, PRO61D, PRO73A, PRO73D, SER65A, SER65D, SER71A, SER71D, THR63A, THR63D, THR64A, THR64D, THR74A, THR74D, TRP25A, TRP25D, TRP28A, TRP28D, TYR90A, TYR90D, VAL57A, VAL57D
• A-H: ARG33H, GLN11A, GLN66A, GLU40H, GLU62A, PRO37H, SER65A
• B-C: ALA26B, ALA26C, ALA27B, ALA27C, ARG33B, ARG33C, ASN56B, ASN56C, ASN60B, ASN60C, ASP58B, ASP58C, CYS29B, CYS29C, CYS32B, CYS32C, GLN66B, GLN66C, GLU59B, GLU59C, GLU62B, GLU62C, GLY30B, GLY30C, GLY68B, GLY68C, GLY89B, GLY89C, ILE69B, ILE69C, ILE72B, ILE72C, ILE88B, ILE88C, LEU55B, MET70B, MET70C, PHE24B, PHE24C, PHE67B, PHE67C, PRO31B, PRO31C, PRO61B, PRO61C, PRO73B, PRO73C, SER65B, SER65C, SER71B, SER71C, THR63B, THR63C, THR64B, THR64C, THR74C, TRP25B, TRP25C, TRP28B, TRP28C, TYR90B, TYR90C, VAL57B, VAL57C
• B-D: ARG33D, GLN95B, MET34B, TYR90D
• B-F: ALA36F, ARG33B, ARG33F, GLU41B, GLU41F, GLU94B, GLU94F, GLY30B, LYS93B, LYS93F, MET34B, MET34F, PRO31B, PRO31F, PRO37B, PRO37F, PRO92B, PRO92F, TYR90B, TYR90F, VAL38B, VAL38F
• B-H: ALA101B, ALA36H, ALA43H, ALA45B, ALA45H, ALA98B, ARG33H, ASP102B, ASP48B, GLN105B, GLN91B, GLN91H, GLN95B, GLN95H, GLN99B, GLU40H, GLU41B, GLU41H, GLU44H, GLU94B, GLU94H, GLU97B, GLU97H, GLY30H, HIS46B, HIS46H, LEU100B, LEU104B, LEU39H, LEU96B, LEU96H, LYS49B, LYS79B, LYS85B, LYS93B, LYS93H, MET34H, MET35H, PHE42B, PHE42H, PRO31H, PRO37H, PRO92B, PRO92H, TYR90H, VAL103B, VAL38H
• C-D: ALA101C, ALA98C, ASP102C, ASP102D, GLN105C, GLN66C, GLN66D, GLN86C, GLN86D, GLN91C, GLN91D, GLN95C, GLN95D, GLN99C, GLN99D, GLU82C, GLU82D, GLY68C, GLY68D, GLY80C, GLY81C, GLY89C, GLY89D, ILE69C, ILE69D, ILE72D, ILE76C, ILE76D, ILE88C, ILE88D, LEU100D, LEU75C, LEU75D, LEU77C, LEU77D, LEU87C, LEU87D, LYS79C, LYS79D, LYS85C, LYS85D, MET70C, MET70D, PHE67C, PHE67D, PHE78C, PRO83C, PRO83D, SER65C, SER65D, SER71C, SER71D, THR64D, THR74C, THR74D, TYR90D, VAL103D, VAL84C, VAL84D
• D-E: ARG33D, GLN66E
• D-F: ALA101F, ALA36D, ALA43D, ALA45D, ALA45F, ALA47D, ALA98F, ARG33D, ASP102F, ASP48F, CYS32D, GLN105F, GLN91D, GLN95D, GLN95F, GLN99F, GLU40D, GLU41D, GLU41F, GLU44D, GLU44F, GLU94D, GLU94F, GLU97D, GLU97F, GLY30D, HIS46D, HIS46F, LEU100F, LEU104F, LEU39D, LEU96D, LEU96F, LYS49F, LYS85F, LYS93D, LYS93F, MET34D, MET35D, PHE42D, PHE42F, PRO31D, PRO37D, PRO92D, PRO92F, TYR90D, VAL103F, VAL38D
• D-H: ARG33D, ARG33H
• E-F: ALA98E, ASP102E, ASP102F, GLN15E, GLN66E, GLN66F, GLN86E, GLN86F, GLN91E, GLN91F, GLN95E, GLN95F, GLN99E, GLN99F, GLU82E, GLU82F, GLY68E, GLY68F, GLY80E, GLY81E, GLY89E, GLY89F, ILE69E, ILE69F, ILE72F, ILE76E, ILE76F, ILE88E, ILE88F, LEU100F, LEU75E, LEU75F, LEU77E, LEU77F, LEU87E, LEU87F, LEU96E, LYS79E, LYS79F, LYS85E, LYS85F, MET70E, MET70F, PHE67E, PHE67F, PHE78E, PRO73F, PRO83E, PRO83F, SER65E, SER65F, SER71F, THR74E, THR74F, TYR90E, TYR90F, VAL103E, VAL103F, VAL84E, VAL84F
• E-G: ALA98E, ALA98G, ARG33E, ARG33G, CYS29E, CYS29G, CYS32E, CYS32G, GLN86E, GLN91E, GLN91G, GLN95E, GLN95G, GLN99E, GLN99G, GLU94E, GLU94G, GLY30E, GLY30G, GLY89E, GLY89G, ILE72E, ILE72G, ILE88E, ILE88G, LEU87E, LEU87G, LEU96E, LEU96G, LYS93E, LYS93G, MET34E, MET34G, MET35E, MET35G, MET70E, MET70G, PRO31E, PRO31G, PRO73E, PRO73G, PRO92E, PRO92G, SER71E, SER71G, THR74E, THR74G, TRP28G, TYR90E, TYR90G, VAL38E, VAL38G
• E-H: ALA26E, ALA26H, ALA27E, ALA27H, ARG33E, ARG33H, ASN56E, ASN56H, ASN60E, ASN60H, ASP58E, ASP58H, ASP7E, ASP7H, CYS29E, CYS29H, CYS32E, CYS32H, GLN66E, GLN66H, GLU59E, GLU59H, GLU62E, GLU62H, GLY30E, GLY30H, GLY68E, GLY68H, GLY89E, GLY89H, ILE69E, ILE69H, ILE72E, ILE72H, ILE88E, ILE88H, LEU55E, LEU55H, MET70E, MET70H, PHE24E, PHE24H, PHE67E, PHE67H, PRO31E, PRO31H, PRO61E, PRO61H, PRO73E, PRO73H, SER65E, SER65H, SER71E, SER71H, THR63E, THR63H, THR64E, THR64H, THR74E, THR74H, TRP25E, TRP25H, TRP28E, TRP28H, TYR90E, TYR90H, VAL57E, VAL57H
• F-G: ALA26F, ALA26G, ALA27F, ALA27G, ARG33F, ARG33G, ASN56F, ASN56G, ASN60F, ASN60G, ASP58F, ASP58G, CYS29F, CYS29G, CYS32F, CYS32G, GLN66F, GLN66G, GLU59F, GLU59G, GLU62F, GLU62G, GLY30F, GLY30G, GLY68F, GLY68G, GLY89F, GLY89G, ILE69F, ILE69G, ILE72F, ILE72G, ILE88F, ILE88G, LEU55G, MET70F, MET70G, PHE24F, PHE24G, PHE67F, PHE67G, PRO31F, PRO31G, PRO61F, PRO61G, PRO73F, PRO73G, SER65F, SER65G, SER71F, SER71G, THR63F, THR63G, THR64F, THR64G, THR74F, TRP25F, TRP25G, TRP28F, TRP28G, TYR90F, TYR90G, VAL57F, VAL57G
• F-H: MET34F, TYR90H
• G-H: ALA98G, ASP102G, ASP102H, GLN105G, GLN66G, GLN66H, GLN86G, GLN86H, GLN91G, GLN91H, GLN95G, GLN95H, GLN99G, GLN99H, GLU82G, GLU82H, GLY68G, GLY68H, GLY80G, GLY81G, GLY89G, GLY89H, ILE69G, ILE69H, ILE72H, ILE76G, ILE76H, ILE88G, ILE88H, LEU100H, LEU104G, LEU75G, LEU75H, LEU77G, LEU77H, LEU87G, LEU87H, LYS79G, LYS85G, LYS85H, MET70G, MET70H, PHE67G, PHE67H, PHE78G, PRO83G, PRO83H, PRO92G, SER65G, SER65H, SER71G, SER71H, THR74G, THR74H, TYR90G, TYR90H, VAL103G, VAL103H, VAL84G, VAL84H