2FCH

crystal structure of thioredoxin mutant g74s

• Total interactions analyzed: 21
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 67
  • Norm. En. per Res.: -4.0926
• Hub Node: B(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	-6.6555	-48.525	-60.0548	-115.2353	36	9	0	2292	2	7	6
A-E	-91.149	-1.3786	-181.675	-274.2026	67	10	13	6812	1	16	12
A-F	-10.5617	-20.8694	-62.2209	-93.652	45	7	0	2986	1	17	18
B-C	-4.1416	-27.3078	-104.212	-135.6614	54	2	0	4501	2	7	6
B-D	-53.5354	32.4725	-102.004	-123.0669	64	8	7	4624	0	13	12
B-E	-6.7653	30.2501	-28.8604	-5.3756	27	1	0	1384	0	19	20
B-F	0.0	0.0	-0.1035	-0.1035	7	0	0	32	0	1	2
C-D	-11.7467	1.36	-39.2512	-49.6379	33	1	0	1882	0	20	30
C-F	-76.0507	-14.2236	-184.214	-274.4884	71	9	13	6978	3	16	12
C-G	-22.695	13.9772	-54.5883	-63.3061	34	6	0	2147	0	10	8
F-G	-19.2692	4.0717	-81.1002	-96.2977	52	2	0	3480	0	5	6

Interface residues

• A-B: ALA29A, ALA39B, ALA46B, ARG73A, ASP43B, ASP47B, ASP61A, CYS32A, CYS32B, CYS35A, CYS35B, GLU30A, GLU30B, GLU44B, GLY33A, GLY33B, ILE38B, ILE41B, ILE45B, ILE60A, ILE72A, ILE75A, LEU42B, LYS36A, LYS36B, LYS96B, MET37B, PRO34A, PRO34B, PRO40B, PRO76A, SER74A, TRP28A, TRP31A, TRP31B, VAL91A
• A-E: ALA105A, ALA105E, ALA108E, ALA87A, ALA87E, ALA88A, ALA88E, ALA93A, ALA93E, ARG73A, ARG73E, ASN106A, ASN106E, ASP104A, ASP104E, GLN98A, GLN98E, GLU101A, GLU101E, GLU85A, GLU85E, GLY71A, GLY71E, GLY84A, GLY84E, GLY92A, GLY92E, GLY97A, GLY97E, LEU103A, LEU103E, LEU107A, LEU107E, LEU78A, LEU78E, LEU79A, LEU79E, LEU80A, LEU80E, LEU94A, LEU94E, LEU99A, LEU99E, LYS100A, LYS100E, LYS69A, LYS69E, LYS82A, LYS82E, LYS90A, LYS90E, PHE102A, PHE102E, SER74A, SER74E, SER95A, SER95E, THR77A, THR77E, THR89A, THR89E, TYR70A, TYR70E, VAL86A, VAL86E, VAL91A, VAL91E
• A-F: ALA19F, ALA22F, ALA29A, ALA39A, ASN106F, ASN59A, ASN63A, ASN83F, ASP20F, ASP43A, ASP61A, CYS32A, CYS35A, GLN50F, GLN62A, GLU30A, GLU44A, GLU48F, GLY21F, GLY33A, GLY51F, HIS6A, ILE23F, ILE38A, ILE41A, ILE60A, LEU107F, LEU53F, LEU58A, LEU7A, LEU80F, LYS18F, LYS36A, LYS3F, LYS52F, LYS57A, LYS82F, MET37A, PHE81F, PRO34A, PRO40A, THR54F, TRP28A, TRP31A, TYR49F
• B-C: ALA29B, ALA29C, ALA39C, ALA67B, ALA93C, ARG73B, ASN59B, ASN63B, ASP43C, ASP61B, ASP9B, CYS32B, CYS32C, CYS35C, GLN62B, GLN98C, GLU30C, GLU44C, GLY33C, GLY65B, GLY71B, GLY92C, GLY97C, ILE38C, ILE41C, ILE45C, ILE60B, ILE72B, ILE75B, ILE75C, LEU42C, LEU94C, LYS36C, LYS69B, LYS90C, LYS96C, MET37C, PHE27B, PRO34B, PRO34C, PRO40C, PRO64B, PRO68B, PRO76B, PRO76C, SER74B, SER74C, SER95C, THR66B, THR77B, TRP28B, TRP31B, TRP31C, VAL91B
• B-D: ALA105B, ALA105D, ALA108D, ALA67D, ALA87B, ALA87D, ALA88B, ALA88D, ARG73B, ARG73D, ASN106B, ASN106D, ASP104B, ASP104D, GLN98B, GLN98D, GLU101B, GLU101D, GLU85B, GLU85D, GLY71B, GLY71D, GLY84D, GLY92B, GLY92D, GLY97B, ILE72B, ILE72D, LEU107D, LEU17B, LEU17D, LEU78B, LEU78D, LEU79B, LEU79D, LEU80B, LEU80D, LEU94D, LYS69B, LYS69D, LYS82B, LYS82D, LYS90B, LYS90D, PHE102B, PHE102D, PHE12D, PHE81B, PHE81D, PRO68B, PRO68D, SER74B, SER74D, THR66D, THR77B, THR77D, THR89B, THR89D, TYR70B, TYR70D, VAL86B, VAL86D, VAL91B, VAL91D
• B-E: ALA19E, ASN83E, ASP13E, ASP20E, ASP47B, GLN50B, GLU44B, GLU48B, GLU85E, GLY84E, GLY97B, ILE41B, LEU17E, LYS100B, LYS18E, LYS3B, LYS69E, LYS82E, LYS96B, PHE81E, PRO40B, SER95B, THR14E, TYR49B, TYR70E, VAL16E, VAL86E
• B-F: ASN83F, GLY33B, LEU107F, LYS36B, LYS82F, PRO34B, TRP31B
• C-D: ALA19D, ASN83D, ASP10D, ASP13D, ASP43C, ASP47C, ASP9D, GLN50C, GLN98C, GLU44C, GLU48C, GLU85D, GLY84D, GLY97C, ILE41C, ILE45C, LEU17D, LEU99C, LYS100C, LYS18D, LYS69D, LYS82D, LYS96C, PHE12D, PHE81D, PRO40C, PRO68D, SER95C, THR14D, TYR49C, TYR70D, VAL16D, VAL86D
• C-F: ALA105C, ALA105F, ALA108C, ALA87C, ALA87F, ALA88C, ALA88F, ALA93C, ALA93F, ARG73C, ARG73F, ASN106C, ASN106F, ASP104C, ASP104F, GLN98C, GLN98F, GLU101C, GLU101F, GLU85C, GLU85F, GLY71C, GLY71F, GLY84C, GLY84F, GLY92C, GLY92F, GLY97C, GLY97F, ILE72C, ILE72F, LEU103C, LEU103F, LEU107C, LEU107F, LEU17C, LEU78C, LEU78F, LEU79C, LEU79F, LEU80C, LEU80F, LEU94C, LEU94F, LEU99C, LEU99F, LYS100C, LYS100F, LYS69C, LYS69F, LYS82C, LYS82F, LYS90C, LYS90F, PHE102C, PHE102F, PHE81C, SER74C, SER74F, SER95C, SER95F, THR77C, THR77F, THR89C, THR89F, TYR70C, TYR70F, VAL86C, VAL86F, VAL91C, VAL91F
• C-G: ALA105G, ALA19C, ALA22C, ALA93G, ASN106G, ASN83C, ASP104G, ASP13C, ASP20C, GLN98G, GLU101G, GLU85C, GLY21C, GLY84C, GLY92G, GLY97G, LEU103G, LEU17C, LEU94G, LEU99G, LYS100G, LYS18C, LYS82C, LYS90G, LYS96G, PHE102G, PHE81C, PRO34G, SER95G, THR14C, THR89G, VAL16C, VAL86C, VAL91G
• F-G: ALA29F, ALA67F, ALA87G, ALA88G, ALA93F, ALA93G, ARG73F, ARG73G, ASN106G, ASN63F, ASP61F, CYS32F, CYS35F, GLU30F, GLU85G, GLY33F, GLY65F, GLY71F, GLY71G, GLY84G, GLY92F, GLY92G, ILE60F, ILE72F, ILE72G, ILE75F, ILE75G, LEU17G, LEU79G, LEU80G, LYS36F, LYS69G, LYS82G, LYS90G, MET37F, PHE102G, PHE81G, PRO34F, PRO64F, PRO68F, PRO68G, PRO76F, PRO76G, SER74F, SER74G, THR77G, THR89G, TRP31F, TYR70G, VAL86G, VAL91F, VAL91G