3DVT

biochemical and structural characterization of the pak1- lc8 interaction

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 85
  • Norm. En. per Res.: -6.0912
• Hub Node: A(3)

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	-150.2728	5.5559	-373.035	-517.7519	85	32	10	12493	0	10	19
A-D	0.0	0.0	-2.2343	-2.2343	12	0	0	287	0	6	9
A-E	-30.9355	-30.4536	-57.6148	-119.0039	32	4	0	2690	2	19	16
B-C	-2.5301	-11.3404	-72.6699	-86.5405	40	2	0	2986	3	20	22
B-D	-7.041	-2.5786	-30.4002	-40.0198	29	0	0	1715	0	15	22
C-D	-131.9048	22.3141	-340.738	-450.3286	84	26	10	12306	1	12	20
D-E	0.0	2.5733	-3.3135	-0.7402	17	0	0	221	0	16	13
E-F	-138.5469	6.0846	-356.302	-488.7643	84	35	10	12300	0	12	19

Interface residues

• A-B: ALA39A, ALA39B, ALA40A, ALA40B, ALA82A, ALA82B, ARG60A, ARG60B, ASN10A, ASN10B, ASN61A, ASN61B, ASP37A, ASP37B, ASP47A, ASP47B, CYS56A, CYS56B, GLN80B, GLU35A, GLU35B, GLU69A, GLU69B, GLY59A, GLY59B, GLY63A, GLY63B, GLY89A, GLY89B, HIS55A, HIS55B, HIS68A, HIS68B, ILE34A, ILE34B, ILE38A, ILE38B, ILE42A, ILE42B, ILE57A, ILE57B, ILE83A, ILE83B, LEU84A, LEU84B, LEU85A, LEU85B, LYS36A, LYS36B, LYS43A, LYS43B, LYS44A, LYS44B, LYS87A, LYS87B, PHE62A, PHE62B, PHE73A, PHE73B, PHE86A, PHE86B, PRO52A, PRO52B, SER64A, SER64B, SER88A, SER88B, THR53A, THR53B, THR67A, THR67B, TRP54A, TRP54B, TYR41A, TYR41B, TYR65A, TYR65B, TYR75A, TYR75B, VAL58A, VAL58B, VAL66A, VAL66B, VAL81A, VAL81B
• A-D: ASN51A, GLU45D, GLU69A, GLY89A, HIS55A, LYS31D, LYS44D, LYS48D, PRO52A, SER88A, THR53A, TYR32D
• A-E: ALA21A, ALA6E, ARG4E, ARG71A, ASN51A, ASP20A, ASP23A, ASP23E, ASP47A, GLN18E, GLN19A, GLN19E, GLN80E, GLU15E, GLU16A, GLU45A, GLY79E, HIS72A, ILE8E, LEU78E, LYS48A, LYS49A, LYS5E, MET17A, PHE46A, PRO52A, SER14A, THR26E, TRP54A, TYR50A, VAL22E, VAL7E
• B-C: ALA11C, ALA21B, ARG71B, ARG71C, ASN10C, ASN51B, ASP12B, ASP12C, ASP20B, GLN18B, GLN19B, GLU15B, GLU16B, GLU69B, GLU69C, GLY89B, GLY89C, HIS68C, HIS72B, HIS72C, LYS48B, LYS49B, LYS87B, LYS9C, MET13B, MET13C, MET17B, PHE73C, PRO52B, SER14B, SER88B, SER88C, THR53B, THR67C, THR70B, THR70C, TYR50B, TYR65C, TYR75C, VAL66C
• B-D: ALA40D, ARG71B, ASN51B, ASN51D, ASP12B, ASP37D, ASP47D, GLU45D, GLU69B, GLY89B, HIS55B, HIS55D, HIS68B, HIS72B, LYS36D, LYS43D, LYS44D, LYS48D, LYS87B, PRO52B, PRO52D, SER88B, THR53B, THR53D, THR67B, THR70B, TRP54D, TYR41D, TYR50B
• C-D: ALA39C, ALA39D, ALA40C, ALA40D, ALA82C, ALA82D, ARG60C, ARG60D, ASN10C, ASN10D, ASN61C, ASN61D, ASP37C, ASP37D, ASP47C, ASP47D, CYS56C, CYS56D, GLU35C, GLU35D, GLU69C, GLU69D, GLY59C, GLY59D, GLY63C, GLY63D, GLY89C, GLY89D, HIS55C, HIS55D, HIS68C, HIS68D, ILE34C, ILE34D, ILE38C, ILE38D, ILE42C, ILE42D, ILE57C, ILE57D, ILE83D, LEU84C, LEU84D, LEU85C, LEU85D, LYS36C, LYS36D, LYS43C, LYS43D, LYS44C, LYS44D, LYS87C, LYS87D, PHE62C, PHE62D, PHE73C, PHE73D, PHE86C, PHE86D, PRO52C, PRO52D, SER64C, SER64D, SER88C, SER88D, THR53C, THR53D, THR67C, THR67D, TRP54C, TRP54D, TYR41C, TYR41D, TYR65C, TYR65D, TYR75C, TYR75D, TYR77C, VAL58C, VAL58D, VAL66C, VAL66D, VAL81C, VAL81D
• D-E: ASP20D, ASP20E, ASP23D, ASP23E, GLN19D, GLN27D, GLN27E, GLU16E, GLU30D, GLU30E, LYS31D, LYS48E, LYS49D, LYS49E, THR26D, THR26E, TYR41E
• E-F: ALA39E, ALA39F, ALA40E, ALA40F, ALA82E, ALA82F, ARG60E, ARG60F, ASN10E, ASN10F, ASN61E, ASN61F, ASP37E, ASP37F, ASP47E, ASP47F, CYS56E, CYS56F, GLU35E, GLU35F, GLU69E, GLU69F, GLY59E, GLY59F, GLY63E, GLY63F, GLY89E, GLY89F, HIS55E, HIS55F, HIS68E, HIS68F, ILE34E, ILE34F, ILE38E, ILE38F, ILE42E, ILE42F, ILE57E, ILE57F, ILE83E, ILE83F, LEU84E, LEU84F, LEU85E, LEU85F, LYS36E, LYS36F, LYS43E, LYS43F, LYS44E, LYS44F, LYS87E, LYS87F, PHE62E, PHE62F, PHE73E, PHE73F, PHE86E, PHE86F, PRO52E, PRO52F, SER64E, SER64F, SER88E, SER88F, THR53E, THR53F, THR67E, THR67F, TRP54E, TRP54F, TYR41E, TYR41F, TYR65E, TYR65F, TYR75E, TYR75F, VAL58E, VAL58F, VAL66E, VAL66F, VAL81E, VAL81F