2FM7

evolution of enzymatic activity in the tautomerase superfamily: mechanistic and structural consequences of the l8r mutation in 4- oxalocrotonate tautomerase

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 85
  • Norm. En. per Res.: -4.6466
• 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	-91.6414	-44.0785	-245.438	-381.1579	90	15	17	11507	2	20	22
A-C	0.0	0.0	-1.5555	-1.5555	10	0	0	140	0	2	6
A-D	-3.0635	-17.1248	-48.3399	-68.5282	21	0	0	1570	1	4	3
A-F	0.0	-20.8746	-39.6612	-60.5358	21	0	0	1231	1	28	21
B-C	0.0	0.0	-0.1226	-0.1226	3	0	0	33	0	0	1
B-D	0.0	-5.7277	-4.719	-10.4467	9	0	0	186	0	1	2
C-D	-104.1639	-51.1514	-239.645	-394.9602	85	22	17	11758	2	19	23
D-F	0.0	36.1567	-17.4001	18.7566	16	2	0	530	0	18	12
E-F	-96.7072	-50.9642	-251.161	-398.8324	87	20	17	11479	2	20	22

Interface residues

• A-B: ALA26A, ALA26B, ALA33A, ALA33B, ALA3A, ALA3B, ARG11A, ARG11B, ARG21A, ARG21B, ARG29A, ARG29B, ARG39A, ARG39B, ARG61A, ARG61B, ARG8A, ARG8B, ASP32A, ASP32B, GLN15A, GLN15B, GLN4A, GLN4B, GLU14A, GLU14B, GLU17A, GLU17B, GLU22A, GLU22B, GLU25A, GLU25B, GLY51A, GLY51B, GLY62A, GLY62B, HIS6A, HIS6B, ILE20A, ILE20B, ILE27A, ILE27B, ILE2A, ILE2B, ILE41A, ILE41B, ILE42A, ILE42B, ILE52A, ILE52B, ILE5A, ILE5B, ILE7A, ILE7B, LEU19A, LEU19B, LEU31A, LEU31B, LYS16A, LYS16B, MET45A, MET45B, PHE50A, PHE50B, PRO1A, PRO1B, PRO34A, PRO34B, SER12A, SER12B, SER24A, SER24B, SER28A, SER28B, SER30A, SER30B, SER37A, SER37B, THR18A, THR18B, THR36A, THR36B, THR43A, THR43B, VAL23A, VAL23B, VAL38A, VAL38B, VAL40A, VAL40B
• A-C: ARG11C, ARG61A, ARG61C, ARG8C, GLU55A, GLY62A, LYS59A, LYS59C, VAL60A, VAL60C
• A-D: ALA33D, ALA57A, ARG29D, ARG61A, ARG8A, ASP32D, GLU25D, GLY62A, ILE27D, LEU31D, LEU35D, LEU56A, LYS47A, LYS59A, PRO34D, SER28D, SER30D, SER37D, SER58A, THR36D, VAL60A
• A-F: ARG11A, ARG11F, ARG61A, ARG8A, ARG8F, ASP13A, ASP13F, GLN15A, GLN15F, GLU14A, GLU14F, GLU9A, GLU9F, GLY10A, GLY10F, LYS16A, LYS16F, LYS47A, LYS47F, SER12A, SER12F
• B-C: GLN15C, PRO34B, THR36B
• B-D: ALA33B, ARG29D, ASP32B, ASP32D, LEU31D, PRO34B, SER30D, SER37B, THR36B
• C-D: ALA26C, ALA26D, ALA33C, ALA33D, ALA3C, ALA3D, ARG11C, ARG11D, ARG21C, ARG21D, ARG29C, ARG29D, ARG39C, ARG39D, ARG61D, ARG8C, ARG8D, ASP32C, ASP32D, GLN15C, GLN15D, GLN4C, GLN4D, GLU14C, GLU14D, GLU17C, GLU17D, GLU22C, GLU22D, GLU25C, GLU25D, GLY51C, GLY51D, HIS6C, HIS6D, ILE20C, ILE20D, ILE27C, ILE27D, ILE2C, ILE2D, ILE41C, ILE41D, ILE42C, ILE42D, ILE52C, ILE52D, ILE5C, ILE5D, ILE7C, ILE7D, LEU19C, LEU19D, LEU31C, LEU31D, LYS16C, LYS16D, MET45C, MET45D, PHE50C, PHE50D, PRO1C, PRO1D, PRO34C, PRO34D, SER12C, SER12D, SER24C, SER24D, SER28C, SER28D, SER30C, SER30D, SER37C, SER37D, THR18C, THR18D, THR43C, THR43D, VAL23C, VAL23D, VAL38C, VAL38D, VAL40C, VAL40D
• D-F: ARG21D, ARG21F, ARG29D, ARG29F, GLU14D, GLU14F, GLU17D, GLU17F, GLU22D, GLU22F, GLU25D, GLU25F, LEU35D, LEU35F, THR18D, THR18F
• E-F: ALA26E, ALA26F, ALA33E, ALA33F, ALA3E, ALA3F, ARG11E, ARG11F, ARG21E, ARG21F, ARG29E, ARG29F, ARG39E, ARG39F, ARG61E, ARG61F, ARG8E, ARG8F, ASP32E, ASP32F, GLN15E, GLN15F, GLN4E, GLN4F, GLU14E, GLU14F, GLU17E, GLU17F, GLU22E, GLU22F, GLU25E, GLU25F, GLY10E, GLY51E, GLY51F, HIS6E, HIS6F, ILE20E, ILE20F, ILE27E, ILE27F, ILE2E, ILE2F, ILE41E, ILE41F, ILE42E, ILE42F, ILE52E, ILE52F, ILE5E, ILE5F, ILE7E, ILE7F, LEU19E, LEU19F, LEU31E, LEU31F, LYS16E, LYS16F, MET45E, MET45F, PHE50E, PHE50F, PRO1E, PRO1F, PRO34E, PRO34F, SER12E, SER12F, SER24E, SER24F, SER28E, SER28F, SER30E, SER30F, SER37E, SER37F, THR18E, THR18F, THR43E, THR43F, VAL23E, VAL23F, VAL38E, VAL38F, VAL40E, VAL40F