1Q0M

crystal structure of ni-containing superoxide dismutase with ni-ligation corresponding to the state after full x- ray-induced reduction

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 87
  • Norm. En. per Res.: -4.369
• 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	-27.9853	-22.2457	-74.6866	-124.9176	41	4	2	3509	2	12	16
A-C	-37.4364	-29.2599	-248.828	-315.5243	99	20	12	10915	4	34	32
A-D	-29.3456	-21.5787	-74.9372	-125.8615	41	4	2	3545	2	12	16
A-F	-109.9572	-37.2107	-232.933	-380.1009	87	14	0	8141	10	51	52
B-C	-103.6237	-38.92	-228.566	-371.1097	86	14	0	8163	10	52	52
B-D	-27.5252	-20.3855	-75.6754	-123.5861	43	3	2	3557	2	12	17
B-E	-35.9038	-30.7291	-262.965	-329.598	95	22	13	11036	4	34	32
C-E	-29.2286	-20.8752	-74.3752	-124.479	41	3	2	3500	2	12	16
C-F	-29.0916	-22.8758	-74.2483	-126.2157	41	3	2	3520	2	12	16
D-E	-106.1809	-37.2831	-240.606	-384.07	88	11	0	8290	10	52	52
D-F	-37.9381	-45.0485	-276.661	-359.6476	94	23	13	11444	4	37	35
E-F	-29.5699	-21.1059	-76.5921	-127.268	41	4	2	3590	2	12	16

Interface residues

• A-B: ALA40A, ALA40B, ALA48B, ALA87B, ALA88B, ALA90B, ARG39A, ARG39B, ARG47A, ASN31B, ASP32B, ASP33A, ASP33B, GLN37A, GLN37B, GLN46A, GLN46B, GLU45B, GLU49B, HIS35A, HIS35B, ILE38A, ILE38B, ILE43A, ILE43B, LEU34A, LEU34B, LEU85B, LYS44B, LYS52B, LYS89B, MET28B, PHE36A, PHE36B, SER86B, SER91B, THR41A, THR41B, THR92B, VAL42A, VAL42B
• A-C: ALA12A, ALA12C, ALA14A, ALA14C, ALA18A, ALA18C, ALA23A, ALA23C, ALA40A, ALA40C, ARG15A, ARG15C, ARG39A, ARG39C, ARG47A, ARG47C, ASN31A, ASN31C, ASP10A, ASP10C, ASP3A, ASP3C, CB8.8154657.49006, CB9.02748-77.96854, CYS2A, CYS2C, CYS6A, CYS6C, GLN13A, GLN13C, GLN25A, GLN25C, GLN37A, GLN37C, GLN46A, GLN46C, GLU17A, GLU17C, GLU19A, GLU19C, GLU26A, GLU26C, GLY7A, GLY7C, HIS1A, HIS1A5, HIS1C, HIS35A, HIS35C, HIS53A, HIS53C, HIS54A, HIS54C, ILE16A, ILE16C, ILE24A, ILE24C, ILE38A, ILE38C, ILE43A, ILE43C, LEU101A, LEU101C, LEU4A, LEU4C, LEU50A, LEU50C, LEU58A, LYS22A, LYS22C, LYS27A, LYS27C, LYS44A, LYS44C, MET28A, MET28C, PHE111A, PHE36A, PHE36C, PRO11A, PRO11C, PRO5A, PRO5C, SER20A, SER20C, THR41A, THR41C, TRP112A, TRP112C, TYR9A, TYR9C, VAL21A, VAL21C, VAL42A, VAL42C, VAL57A, VAL57C, VAL8A, VAL8C
• A-D: ALA40A, ALA40D, ALA48A, ALA87A, ALA88A, ALA90A, ARG39A, ARG39D, ARG47D, ASN31A, ASP32A, ASP33A, ASP33D, GLN37A, GLN37D, GLN46A, GLN46D, GLU45A, GLU49A, HIS35A, HIS35D, ILE38A, ILE38D, ILE43A, ILE43D, LEU34A, LEU34D, LEU85A, LYS44A, LYS52A, LYS89A, MET28A, PHE36A, PHE36D, SER86A, SER91A, THR41A, THR41D, THR92A, VAL42A, VAL42D
• A-F: ALA48A, ALA48F, ALA81A, ALA81F, ALA84A, ALA84F, ALA87A, ALA87F, ALA90A, ALA90F, ASN79A, ASN79F, ASP3A, ASP3F, ASP56A, ASP56F, ASP61A, ASP61F, CYS2A, CYS2F, GLU45A, GLU45F, GLU49A, GLU49F, GLU69A, GLU69F, GLU80A, GLU80F, HIS1A, HIS1F, HIS53A, HIS53F, HIS67A, HIS67F, HIS75A, HIS75F, ILE107A, ILE107F, LEU4A, LEU4F, LEU55A, LEU55F, LEU58A, LEU58F, LEU74A, LEU74F, LEU77A, LEU77F, LEU85A, LEU85F, LYS52A, LYS52F, LYS64A, LYS64F, LYS83A, LYS83F, LYS89A, LYS89F, PHE63A, PHE63F, PHE68A, PHE68F, PRO5A, PRO5F, PRO65A, PRO65F, PRO66A, PRO66F, PRO72A, SER60A, SER60F, SER86A, SER86F, THR76A, THR76F, TRP59A, TRP59F, TYR62A, TYR62F, TYR9A, TYR9F, VAL57A, VAL57F, VAL78A, VAL78F, VAL82A, VAL82F
• B-C: ALA48B, ALA48C, ALA81B, ALA81C, ALA84B, ALA84C, ALA87B, ALA87C, ALA90B, ALA90C, ASN79B, ASN79C, ASP3B, ASP3C, ASP56B, ASP56C, ASP61B, ASP61C, CYS2B, CYS2C, GLU45B, GLU45C, GLU49B, GLU49C, GLU80B, GLU80C, HIS1B, HIS1C, HIS53B, HIS53C, HIS67B, HIS67C, HIS75B, HIS75C, ILE107B, ILE107C, LEU4B, LEU4C, LEU55B, LEU55C, LEU58B, LEU58C, LEU74B, LEU74C, LEU77B, LEU77C, LEU85B, LEU85C, LYS52B, LYS52C, LYS64B, LYS64C, LYS83B, LYS83C, LYS89B, LYS89C, PHE63B, PHE63C, PHE68B, PHE68C, PRO5B, PRO5C, PRO65B, PRO65C, PRO66B, PRO66C, PRO72B, PRO72C, SER60B, SER60C, SER86B, SER86C, THR76B, THR76C, TRP59B, TRP59C, TYR62B, TYR62C, TYR9B, TYR9C, VAL57B, VAL57C, VAL78B, VAL78C, VAL82B, VAL82C
• B-D: ALA29D, ALA40B, ALA40D, ALA48D, ALA87D, ALA88D, ALA90D, ARG39B, ARG39D, ARG47B, ASN31B, ASN31D, ASP32D, ASP33B, ASP33D, GLN37B, GLN37D, GLN46B, GLN46D, GLU45D, GLU49D, HIS35B, HIS35D, ILE38B, ILE38D, ILE43B, ILE43D, LEU34B, LEU34D, LEU85D, LYS44D, LYS52D, LYS89D, MET28D, PHE36B, PHE36D, SER86D, SER91D, THR41B, THR41D, THR92D, VAL42B, VAL42D
• B-E: ALA12B, ALA12E, ALA14B, ALA14E, ALA18B, ALA18E, ALA23B, ALA23E, ALA40B, ALA40E, ARG15B, ARG15E, ARG39B, ARG39E, ARG47B, ARG47E, ASN31B, ASN31E, ASP10B, ASP10E, ASP3B, ASP3E, CYS2B, CYS2E, CYS6B, CYS6E, GLN13B, GLN13E, GLN25B, GLN25E, GLN37B, GLN37E, GLN46B, GLN46E, GLU17B, GLU17E, GLU19B, GLU19E, GLU26B, GLU26E, GLY7B, GLY7E, HIS1B, HIS1E, HIS35B, HIS35E, HIS53B, HIS53E, HIS54B, HIS54E, ILE16B, ILE16E, ILE24B, ILE24E, ILE38B, ILE38E, ILE43B, ILE43E, LEU101B, LEU101E, LEU4B, LEU4E, LEU50B, LEU50E, LEU58E, LYS22B, LYS22E, LYS27B, LYS27E, LYS44B, LYS44E, MET28B, MET28E, PHE111E, PHE36B, PHE36E, PRO11B, PRO11E, PRO5B, PRO5E, SER20B, SER20E, THR41B, THR41E, TRP112E, TYR9B, TYR9E, VAL21B, VAL21E, VAL42B, VAL42E, VAL57B, VAL57E, VAL8B, VAL8E
• C-E: ALA40C, ALA40E, ALA48C, ALA87C, ALA88C, ALA90C, ARG39C, ARG39E, ARG47E, ASN31C, ASP32C, ASP33C, ASP33E, GLN37C, GLN37E, GLN46C, GLN46E, GLU45C, GLU49C, HIS35C, HIS35E, ILE38C, ILE38E, ILE43C, ILE43E, LEU34C, LEU34E, LEU85C, LYS44C, LYS52C, LYS89C, MET28C, PHE36C, PHE36E, SER86C, SER91C, THR41C, THR41E, THR92C, VAL42C, VAL42E
• C-F: ALA40C, ALA40F, ALA48F, ALA87F, ALA88F, ALA90F, ARG39C, ARG39F, ARG47C, ASN31F, ASP32F, ASP33C, ASP33F, GLN37C, GLN37F, GLN46C, GLN46F, GLU45F, GLU49F, HIS35C, HIS35F, ILE38C, ILE38F, ILE43C, ILE43F, LEU34C, LEU34F, LEU85F, LYS44F, LYS52F, LYS89F, MET28F, PHE36C, PHE36F, SER86F, SER91F, THR41C, THR41F, THR92F, VAL42C, VAL42F
• D-E: ALA48D, ALA48E, ALA81D, ALA81E, ALA84D, ALA84E, ALA87D, ALA87E, ALA90D, ALA90E, ASN79D, ASN79E, ASP3D, ASP3E, ASP56D, ASP56E, ASP61D, ASP61E, CYS2D, CYS2E, GLU45D, GLU45E, GLU49D, GLU49E, GLU69E, GLU73E, GLU80D, GLU80E, HIS1D, HIS1E, HIS53D, HIS53E, HIS67D, HIS67E, HIS75D, HIS75E, ILE107D, ILE107E, LEU4D, LEU4E, LEU55D, LEU55E, LEU58D, LEU58E, LEU74D, LEU74E, LEU77D, LEU77E, LEU85D, LEU85E, LYS52D, LYS52E, LYS64D, LYS64E, LYS83D, LYS83E, LYS89D, LYS89E, PHE63D, PHE63E, PHE68D, PHE68E, PRO5D, PRO5E, PRO65D, PRO65E, PRO66D, PRO66E, PRO72D, PRO72E, SER60D, SER60E, SER86D, SER86E, THR76D, THR76E, TRP59D, TRP59E, TYR62D, TYR62E, TYR9D, TYR9E, VAL57D, VAL57E, VAL78D, VAL78E, VAL82D, VAL82E
• D-F: ALA12D, ALA12F, ALA14D, ALA14F, ALA18D, ALA18F, ALA23D, ALA23F, ALA40D, ALA40F, ARG15D, ARG15F, ARG39D, ARG39F, ARG47D, ARG47F, ASN31D, ASN31F, ASP10D, ASP10F, ASP3D, ASP3F, CYS2D, CYS2F, CYS6D, CYS6F, GLN13D, GLN13F, GLN25D, GLN25F, GLN37D, GLN37F, GLN46D, GLN46F, GLU17D, GLU17F, GLU19D, GLU19F, GLU26D, GLU26F, GLY7D, GLY7F, HIS1D, HIS1F, HIS35D, HIS35F, HIS53D, HIS53F, HIS54D, HIS54F, ILE16D, ILE16F, ILE24D, ILE24F, ILE38D, ILE38F, ILE43D, ILE43F, LEU101D, LEU101F, LEU4D, LEU4F, LEU50D, LEU50F, LYS22D, LYS22F, LYS27D, LYS27F, LYS44D, LYS44F, MET28D, MET28F, PHE36D, PHE36F, PRO11D, PRO11F, PRO5D, PRO5F, SER20D, SER20F, THR41D, THR41F, TRP112D, TRP112F, TYR9D, TYR9F, VAL21D, VAL21F, VAL42D, VAL42F, VAL57D, VAL57F, VAL8D, VAL8F
• E-F: ALA40E, ALA40F, ALA48E, ALA87E, ALA88E, ALA90E, ARG39E, ARG39F, ARG47F, ASN31E, ASP32E, ASP33E, ASP33F, GLN37E, GLN37F, GLN46E, GLN46F, GLU45E, GLU49E, HIS35E, HIS35F, ILE38E, ILE38F, ILE43E, ILE43F, LEU34E, LEU34F, LEU85E, LYS44E, LYS52E, LYS89E, MET28E, PHE36E, PHE36F, SER86E, SER91E, THR41E, THR41F, THR92E, VAL42E, VAL42F