1ODB

the crystal structure of human s100a12 - copper complex

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 109
  • Norm. En. per Res.: -4.6003
• 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	-35.3906	-18.7367	-396.099	-450.2263	105	23	24	16463	4	57	41
A-C	0.0	0.0	-0.0097	-0.0097	2	0	0	7	0	4	4
A-D	0.0	8.3906	-33.8802	-25.4896	18	0	0	1168	0	7	14
A-F	0.0	0.0	-0.0191	-0.0191	2	0	0	8	0	0	0
B-C	-6.6956	7.0429	-30.736	-30.3887	18	1	0	1142	0	7	15
B-D	-5.0267	-1.1923	-86.7199	-92.939	40	6	4	3978	4	22	20
C-D	-40.291	-32.7931	-405.653	-478.7371	111	22	24	16898	8	57	41
C-E	0.0	-10.1215	-89.52	-99.6415	51	8	4	4456	5	22	21
C-F	-4.2864	9.1963	-30.1866	-25.2767	17	1	0	1132	0	6	14
D-E	0.0	7.8259	-29.2867	-21.4608	18	0	0	1061	0	6	14
D-F	0.0	0.0	-0.0698	-0.0698	4	0	0	22	0	4	4
E-F	-32.3537	-45.0659	-424.01	-501.4296	109	12	24	17250	7	54	39

Interface residues

• A-B: ALA41A, ALA41B, ALA78A, ALA78B, ALA80A, ALA80B, ALA83A, ALA83B, ALA84A, ALA84B, ASN12A, ASN12B, ASN42A, ASN42B, ASP25A, ASP25B, ASP69A, ASP69B, GLN16A, GLN16B, GLN71A, GLN71B, GLU39A, GLU39B, GLU4A, GLU4B, GLU5A, GLU5B, GLU8A, GLU8B, GLY9A, GLY9B, HIS15A, HIS15B, HIS23B, HIS6A, HIS6B, HIS85A, HIS85B, HIS87A, HIS87B, HIS89A, HIS89B, ILE10A, ILE10B, ILE13A, ILE13B, ILE44A, ILE44B, ILE74A, ILE74B, ILE79A, ILE79B, LEU35A, LEU35B, LEU36A, LEU36B, LEU3A, LEU3B, LEU40A, LEU40B, LEU76A, LEU76B, LEU7A, LEU7B, LEU81A, LEU81B, LYS2A, LYS2B, LYS38A, LYS38B, LYS82A, LYS82B, PHE14A, PHE14B, PHE24A, PHE24B, PHE70A, PHE70B, PHE73A, PHE73B, SER0A, SER0B, SER18A, SER18B, SER75A, SER75B, THR1A, THR1B, THR26B, THR37A, THR37B, THR43A, THR43B, THR88A, THR88B, TYR17A, TYR17B, TYR86A, TYR86B, VAL11A, VAL11B, VAL19B, VAL77A, VAL77B
• A-C: LYS2A, LYS2C
• A-D: ALA84A, ARG20D, GLN16D, GLN34D, GLU31D, GLY22D, HIS6A, HIS85A, HIS87A, HIS89A, LYS21D, LYS90A, PHE24D, SER18D, THR88A, TYR17D, TYR86A, VAL19D
• A-F: SER0A, SER0F
• B-C: ARG20B, GLN16B, GLN34B, GLU31B, GLY22B, HIS6C, HIS85C, HIS87C, HIS89C, LYS21B, LYS38B, LYS90C, PHE24B, SER18B, THR88C, TYR17B, TYR86C, VAL19B
• B-D: ARG20B, ARG20D, ASN12B, ASN12D, ASP25B, ASP25D, GLN16B, GLN16D, GLN34B, GLN34D, GLU39B, GLU39D, GLU5D, GLU8B, GLU8D, GLY22B, GLY22D, GLY9B, GLY9D, HIS15B, HIS15D, ILE13B, ILE13D, LYS21B, LYS21D, LYS38B, LYS38D, PHE14B, PHE14D, PHE24B, PHE24D, SER0D, SER18B, SER18D, TYR17B, TYR17D, VAL11B, VAL11D, VAL19B, VAL19D
• C-D: ALA41C, ALA41D, ALA78C, ALA78D, ALA80C, ALA80D, ALA83C, ALA83D, ALA84C, ALA84D, ASN12C, ASN12D, ASN42C, ASN42D, ASP25C, ASP25D, ASP69C, ASP69D, GLN16C, GLN16D, GLN71C, GLN71D, GLU39C, GLU39D, GLU4C, GLU4D, GLU5C, GLU5D, GLU72D, GLU8C, GLU8D, GLY9C, GLY9D, HIS15C, HIS15D, HIS23C, HIS23D, HIS6C, HIS6D, HIS85C, HIS85D, HIS87C, HIS87D, HIS89C, HIS89D, ILE10C, ILE10D, ILE13C, ILE13D, ILE44C, ILE44D, ILE47C, ILE47D, ILE74C, ILE74D, ILE79C, ILE79D, LEU35C, LEU35D, LEU36C, LEU36D, LEU3C, LEU3D, LEU40C, LEU40D, LEU76C, LEU76D, LEU7C, LEU7D, LEU81C, LEU81D, LYS2C, LYS2D, LYS38C, LYS38D, LYS82C, LYS82D, PHE14C, PHE14D, PHE24C, PHE24D, PHE70C, PHE70D, PHE73C, PHE73D, SER0C, SER0D, SER18C, SER18D, SER75C, SER75D, THR1C, THR1D, THR26C, THR26D, THR37C, THR37D, THR43C, THR43D, THR88C, THR88D, TYR17C, TYR17D, TYR86C, TYR86D, VAL11C, VAL11D, VAL19C, VAL19D, VAL77C, VAL77D
• C-E: ARG20C, ARG20E, ASN12C, ASN12E, ASP25C, ASP25E, GLN16C, GLN16E, GLN34C, GLN34E, GLU39C, GLU39E, GLU4C, GLU4E, GLU5C, GLU5E, GLU8C, GLU8E, GLY22C, GLY22E, GLY9C, GLY9E, HIS15C, HIS15E, HIS6C, HIS6E, ILE13C, ILE13E, LEU35E, LYS21C, LYS21E, LYS2C, LYS2E, LYS38C, LYS38E, PHE14C, PHE14E, PHE24C, PHE24E, SER0C, SER0E, SER18C, SER18E, THR1C, THR1E, TYR17C, TYR17E, VAL11C, VAL11E, VAL19C, VAL19E
• C-F: ALA84F, ARG20C, GLN16C, GLN34C, GLU31C, GLY22C, HIS6F, HIS85F, HIS87F, HIS89F, LYS21C, PHE24C, SER18C, THR88F, TYR17C, TYR86F, VAL19C
• D-E: ALA84D, ARG20E, GLN16E, GLN34E, GLU31E, GLY22E, HIS6D, HIS85D, HIS87D, HIS89D, LYS21E, LYS38E, LYS90D, PHE24E, SER18E, THR88D, TYR17E, VAL19E
• D-F: GLU5F, HIS6F, LYS2D, LYS2F
• E-F: ALA41E, ALA41F, ALA78E, ALA78F, ALA80E, ALA80F, ALA83E, ALA83F, ALA84E, ALA84F, ASN12E, ASN12F, ASN42E, ASN42F, ASP25E, ASP25F, ASP69E, ASP69F, GLN16E, GLN16F, GLN71E, GLN71F, GLU39E, GLU39F, GLU4E, GLU4F, GLU5E, GLU5F, GLU72F, GLU8E, GLU8F, GLY9E, GLY9F, HIS15E, HIS15F, HIS23E, HIS6E, HIS6F, HIS85E, HIS85F, HIS87E, HIS87F, HIS89E, HIS89F, ILE10E, ILE10F, ILE13E, ILE13F, ILE44E, ILE44F, ILE47E, ILE74E, ILE74F, ILE79E, ILE79F, LEU35E, LEU35F, LEU36E, LEU36F, LEU3E, LEU3F, LEU40E, LEU40F, LEU76E, LEU76F, LEU7E, LEU7F, LEU81E, LEU81F, LYS2E, LYS2F, LYS38E, LYS38F, LYS82E, LYS82F, PHE14E, PHE14F, PHE24E, PHE24F, PHE70E, PHE70F, PHE73E, PHE73F, SER0E, SER0F, SER18E, SER18F, SER75E, SER75F, THR1E, THR1F, THR26E, THR26F, THR37E, THR37F, THR43E, THR43F, THR88E, THR88F, TYR17E, TYR17F, TYR86E, TYR86F, VAL11E, VAL11F, VAL19E, VAL19F, VAL77E, VAL77F