3FS7

crystal structure of gallus gallus beta-parvalbumin (avian thymic hormone)

• Total interactions analyzed: 28
• Total true interactions: 21
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 50
  • Norm. En. per Res.: -3.3012
• Hub Node: C(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	-22.9673	-0.329	-65.723	-89.0193	32	1	1	2821	0	12	13
A-C	-10.7027	-17.7502	-96.0903	-124.5432	54	5	3	4376	2	21	18
A-F	0.0	0.0	-0.022	-0.022	5	0	0	8	0	3	2
B-C	-27.4542	15.8122	-151.189	-162.831	74	4	2	7204	0	28	29
B-D	-38.9244	-27.0506	-99.0856	-165.0606	50	5	3	4632	2	21	18
B-F	-28.9094	-5.2375	-37.8835	-72.0303	33	4	0	1458	1	6	7
B-H	0.0	0.0	-0.03	-0.03	7	0	0	13	0	1	1
C-D	-17.4855	2.0136	-61.0941	-76.5659	30	2	1	2505	1	10	13
C-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	0
C-F	-20.8345	5.9854	-85.9742	-100.8233	51	4	1	3820	0	5	8
C-G	0.0	0.0	-1.0747	-1.0747	3	0	0	114	0	3	2
C-H	-2.4617	-1.5048	-5.2533	-9.2197	9	0	0	329	0	2	4
D-F	0.0	0.0	-0.0072	-0.0072	2	0	0	1	0	0	0
D-G	0.0	0.0	-0.0081	-0.0081	5	0	0	5	0	3	1
D-H	-35.2224	9.4808	-131.413	-157.1546	56	13	1	5478	1	6	8
E-F	-11.6861	-12.1618	-90.9235	-114.7714	51	4	2	4289	0	21	18
E-G	-9.0398	1.513	-103.475	-111.0018	61	5	0	4509	0	13	9
E-H	0.0	0.0	-0.1005	-0.1005	6	0	0	67	0	4	2
F-G	0.0	0.0	-0.1433	-0.1433	6	0	0	61	0	4	3
F-H	-22.2981	-1.3561	-112.498	-136.1522	65	4	0	4752	0	13	12
G-H	-9.282	-14.2575	-87.216	-110.7555	49	6	2	4305	0	21	17

Interface residues

• A-B: ALA1A, ALA1B, ALA8B, ASP10B, ASP41A, ASP41B, ASP4A, ASP4B, GLN42A, GLN42B, ILE11B, ILE2B, ILE43A, ILE49A, ILE5A, ILE5B, LEU6B, LYS38A, LYS38B, LYS44A, LYS44B, LYS45A, LYS45B, LYS9B, PRO40A, SER7B, THR39A, THR39B, THR3A, THR3B, VAL46A, VAL46B
• A-C: ALA1A, ALA20C, ALA21C, ALA74C, ALA80C, ALA8A, ARG75C, ASP10A, ASP22C, ASP41A, ASP4A, ASP53C, GLN42A, GLN52C, GLN64C, GLU59C, GLU60C, GLU61C, GLU62C, GLU81C, GLY34A, GLY95C, ILE11A, ILE2A, ILE5A, LEU35A, LEU63C, LEU65C, LEU6A, LEU77C, LEU86C, LYS107A, LYS38A, LYS45A, LYS68C, LYS83C, LYS9A, PRO40A, SER13A, SER23C, SER31A, SER36A, SER37A, SER72C, SER73C, SER79C, SER7A, THR32A, THR39A, THR3A, THR78C, THR82C, VAL33A, VAL76C
• A-F: ASP53F, GLU12A, LYS54F, SER72A, SER73A
• B-C: ALA1B, ALA1C, ALA74B, ALA74C, ALA8B, ALA8C, ASN69B, ASN69C, ASP4B, ASP4C, ASP51B, ASP51C, ASP53B, ASP53C, GLN52B, GLN52C, GLN64B, GLU12B, GLU12C, GLU61B, GLU61C, GLU62B, GLU62C, GLY48B, GLY48C, GLY56B, GLY56C, ILE11B, ILE11C, ILE2B, ILE2C, ILE49B, ILE49C, LEU15B, LEU15C, LEU50B, LEU50C, LEU65B, LEU65C, LEU67B, LEU67C, LEU6B, LEU6C, LYS44B, LYS45B, LYS45C, LYS54B, LYS54C, LYS68B, LYS68C, LYS9B, LYS9C, PHE47B, PHE47C, PHE57C, PHE66B, PHE66C, PHE70B, PHE70C, SER55B, SER55C, SER71B, SER71C, SER72B, SER72C, SER73B, SER73C, SER7B, SER7C, THR3B, THR3C, VAL46C, VAL76B, VAL76C
• B-D: ALA1D, ALA20B, ALA21B, ALA74B, ALA80B, ALA8D, ARG75B, ASP10D, ASP22B, ASP41D, ASP4D, ASP53B, GLN42D, GLN52B, GLN64B, GLU59B, GLU60B, GLU61B, GLU62B, GLU81B, GLY34D, ILE11D, ILE2D, ILE5D, LEU35D, LEU65B, LEU6D, LEU77B, LYS107D, LYS38D, LYS45D, LYS68B, LYS83B, LYS9D, PRO40D, SER13D, SER31D, SER36D, SER37D, SER72B, SER73B, SER79B, SER7D, THR32D, THR39D, THR3D, THR78B, THR82B, VAL33D, VAL76B
• B-F: ALA20B, ALA20F, ALA21F, ALA74B, ALA74F, ALA8B, ARG75B, ARG75F, ASP22F, CYS18B, GLN19B, GLN19F, GLN64F, GLU12B, ILE11B, LEU15B, LEU65F, LEU67F, LEU77F, LYS68F, LYS9B, SER13B, SER16B, SER16F, SER17B, SER23F, SER71B, SER72B, SER73B, SER73F, SER79F, THR78F, VAL76F
• B-H: ALA20B, ALA21B, GLN19B, SER13H, SER28H, SER31H, THR32H
• C-D: ALA1C, ALA1D, ALA8C, ASP10C, ASP41C, ASP41D, ASP4C, ASP4D, GLN42C, GLN42D, GLU12C, ILE2C, ILE43D, ILE5C, ILE5D, LEU6C, LYS38C, LYS38D, LYS44D, LYS45C, LYS45D, LYS9C, PRO40D, SER37C, SER7C, THR39C, THR39D, THR3C, VAL33C, VAL46D
• C-E: ALA21E, SER13C
• C-F: ALA14C, ALA1F, ALA20C, ALA21C, ALA74C, ALA74F, ALA8C, ALA8F, ARG75C, ARG75F, ASN69F, ASP10C, ASP10F, CYS18C, GLN19C, GLN19F, GLU12C, GLU12F, ILE11C, ILE11F, ILE2F, ILE49F, LEU15C, LEU15F, LEU67C, LEU67F, LYS68C, LYS68F, LYS9C, LYS9F, PHE29C, PHE70C, PHE70F, SER13C, SER13F, SER16C, SER16F, SER17C, SER17F, SER23C, SER71C, SER71F, SER72C, SER72F, SER73C, SER73F, SER7F, THR32C, THR3F, VAL76C, VAL76F
• C-G: GLU12G, LYS9C, LYS9G
• C-H: ALA20H, ALA21H, ALA8C, ASP22H, GLU12C, GLU81H, LYS9C, SER23H, THR78H
• D-F: ASP4D, GLN19F
• D-G: ASP53D, GLU12G, LYS54D, SER72G, SER73G
• D-H: ALA14D, ALA14H, ALA1D, ALA20H, ALA21H, ALA74D, ALA74H, ALA8D, ALA8H, ARG75D, ARG75H, ASN69D, ASP10H, ASP4D, CYS18H, GLN19D, GLN19H, GLN52D, GLU12D, GLU12H, ILE11D, ILE11H, ILE2D, ILE49D, LEU15D, LEU15H, LEU50D, LEU65D, LEU67D, LEU67H, LEU6D, LYS68D, LYS68H, LYS9D, LYS9H, PHE29H, PHE70D, PHE70H, SER13D, SER13H, SER16D, SER16H, SER17D, SER17H, SER23H, SER71D, SER71H, SER72D, SER72H, SER73D, SER73H, SER7D, SER7H, THR32H, THR3D, VAL76D
• E-F: ALA1F, ALA20E, ALA21E, ALA74E, ALA80E, ALA8F, ARG75E, ASP10F, ASP22E, ASP41F, ASP4F, ASP53E, GLN42F, GLN52E, GLN64E, GLU12F, GLU59E, GLU60E, GLU61E, GLU62E, GLU81E, GLY34F, ILE11F, ILE2F, ILE5F, LEU35F, LEU65E, LEU6F, LEU77E, LYS107F, LYS38F, LYS45F, LYS68E, LYS83E, LYS9F, PRO40F, SER13F, SER31F, SER36F, SER37F, SER72E, SER73E, SER79E, SER7F, THR32F, THR39F, THR3F, THR78E, THR82E, VAL33F, VAL76E
• E-G: ALA108E, ALA14G, ALA20E, ALA20G, ALA21E, ALA21G, ALA80E, ALA80G, ALA84E, ALA84G, ALA87E, ALA88E, ARG75E, ARG75G, ASN25E, ASN25G, ASP10G, ASP22E, ASP22G, ASP90E, ASP92E, CYS18E, CYS18G, GLN19G, GLU12G, GLU81E, GLU81G, GLY89E, LEU105E, LEU15G, LEU86E, LYS27E, LYS27G, LYS83E, LYS9G, PHE24E, PHE24G, PHE29E, PHE29G, PHE30G, PHE85E, SER104E, SER13G, SER16G, SER17E, SER17G, SER23E, SER23G, SER28E, SER28G, SER31E, SER31G, SER36G, SER79E, THR32G, THR78E, THR82E, THR91E, TYR26E, TYR26G, VAL33G
• E-H: ALA80E, ALA80H, LYS83E, LYS83H, SER79E, SER79H
• F-G: GLU12F, GLU12G, LYS9F, LYS9G, SER13F, SER13G
• F-H: ALA108H, ALA14F, ALA20F, ALA20H, ALA21F, ALA21H, ALA80F, ALA80H, ALA84F, ALA84H, ALA87H, ALA88F, ALA88H, ARG75F, ARG75H, ASN25F, ASN25H, ASP10F, ASP22F, ASP22H, ASP90H, ASP92H, CYS18F, CYS18H, GLN19F, GLU101H, GLU12F, GLU81F, GLU81H, GLY89H, GLY93H, LEU105H, LEU15F, LEU86H, LYS107F, LYS27F, LYS27H, LYS83H, LYS9F, PHE24F, PHE24H, PHE29F, PHE29H, PHE30F, PHE85H, SER104H, SER13F, SER16F, SER17F, SER17H, SER23F, SER23H, SER28F, SER28H, SER31F, SER31H, SER36F, SER79H, THR32F, THR78H, THR82H, THR91H, TYR26F, TYR26H, VAL33F
• G-H: ALA1G, ALA20H, ALA21H, ALA74H, ALA80H, ALA8G, ARG75H, ASP10G, ASP22H, ASP41G, ASP4G, ASP53H, GLN42G, GLN52H, GLN64H, GLU59H, GLU60H, GLU61H, GLU62H, GLU81H, GLY34G, ILE11G, ILE2G, ILE5G, LEU35G, LEU65H, LEU6G, LEU77H, LYS107G, LYS38G, LYS45G, LYS68H, LYS9G, PRO40G, SER13G, SER31G, SER36G, SER37G, SER72H, SER73H, SER79H, SER7G, THR32G, THR39G, THR3G, THR78H, THR82H, VAL33G, VAL76H