3ABF

crystal structure of a 4-oxalocrotonate tautomerase homologue (tthb242)

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 57
  • Norm. En. per Res.: -4.7837
• Hub Node: A(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	-77.7936	10.9365	-218.537	-285.3941	86	15	14	10887	2	22	24
A-C	-61.0772	-45.0193	-165.89	-271.9865	61	7	4	6746	3	20	22
A-D	0.0	0.0	-0.032	-0.032	2	0	0	16	0	0	1
A-E	-62.5122	-45.1738	-164.984	-272.67	57	10	4	6813	5	17	20
A-F	0.0	2.7596	-34.7348	-31.9752	24	2	0	1213	1	6	8
B-C	0.0	3.8957	-34.8964	-31.0007	22	7	0	1091	0	6	8
B-D	-67.8714	-50.8139	-155.333	-274.0183	60	7	4	6616	4	17	22
B-E	0.0	0.0	-0.0632	-0.0632	2	0	0	21	0	0	1
B-F	-60.1053	-50.8792	-153.157	-264.1415	57	6	4	6418	4	20	22
C-D	-85.0233	17.0565	-233.508	-301.4748	85	16	12	11371	2	18	25
C-E	-43.5289	-24.8865	-135.062	-203.4774	56	8	4	5877	1	17	22
C-F	0.0	0.0	-0.0756	-0.0756	3	0	0	25	0	0	1
D-E	-5.4286	3.8044	-30.8917	-32.5159	23	2	0	1142	2	6	8
D-F	-56.4184	-62.4722	-158.264	-277.1546	62	5	4	6680	4	21	24
E-F	-84.3545	25.9544	-235.682	-294.0821	88	20	10	11519	1	19	24

Interface residues

• A-B: ALA28A, ALA28B, ALA52B, ALA53A, ALA53B, ARG12A, ARG12B, ARG18A, ARG18B, ARG22A, ARG22B, ARG23A, ARG23B, ARG30A, ARG30B, ARG40A, ARG40B, GLU15A, GLU15B, GLU19A, GLU19B, GLU26A, GLU34A, GLU34B, GLU38A, GLU38B, GLY33A, GLY33B, ILE42A, ILE42B, LEU20A, LEU20B, LEU24A, LEU24B, LEU31A, LEU31B, LEU32A, LEU32B, LEU43A, LEU43B, LEU4A, LEU4B, LEU8A, LEU8B, LEU9A, LEU9B, LYS16A, LYS16B, LYS17A, LYS17B, LYS5A, LYS5B, MET1A, MET1B, MET27A, MET27B, PHE58A, PHE58B, PRO13A, PRO13B, PRO35A, PRO35B, SER29A, SER29B, THR25A, THR25B, THR7A, THR7B, TRP51A, TRP51B, TYR44A, TYR44B, VAL21A, VAL21B, VAL2A, VAL2B, VAL39A, VAL39B, VAL3A, VAL3B, VAL41A, VAL41B, VAL46A, VAL46B, VAL6A, VAL6B
• A-C: ALA52A, ALA53A, ARG12C, ARG18C, ARG22C, ARG23C, ARG40C, ARG47A, ARG47C, ARG48A, ASP49A, ASP60A, GLN50A, GLU10C, GLU15C, GLU19C, GLU26C, GLU37C, GLU38C, GLU45A, GLU45C, GLY11C, GLY54A, GLY55A, GLY63A, ILE42C, LEU20C, LEU24C, LEU43C, LEU4C, LEU57A, LEU8A, LEU8C, LEU9A, LYS16C, LYS17C, LYS5A, LYS5C, LYS61A, MET1C, PHE58A, PRO13C, PRO14C, PRO35C, SER29C, SER59A, THR25C, THR64A, THR7A, TRP51A, TYR36C, TYR44A, TYR44C, VAL21C, VAL39C, VAL3C, VAL41C, VAL46A, VAL46C, VAL56A, VAL6C
• A-D: LYS5A, LYS5D
• A-E: ALA52E, ALA53E, ARG12A, ARG18A, ARG22A, ARG23A, ARG40A, ARG47A, ARG47E, ARG48E, ASP49E, ASP60E, GLN50E, GLU10A, GLU15A, GLU19A, GLU26A, GLU37A, GLU38A, GLU45A, GLY11A, GLY54E, GLY55E, ILE42A, LEU20A, LEU24A, LEU43A, LEU4A, LEU57E, LEU8A, LEU8E, LEU9E, LYS16A, LYS17A, LYS5A, LYS5E, PHE58E, PRO13A, PRO14A, PRO35A, SER29A, SER59E, THR25A, THR7E, TRP51E, TYR36A, TYR44A, TYR44E, VAL21A, VAL2A, VAL39A, VAL3A, VAL41A, VAL46A, VAL46E, VAL56E, VAL6A
• A-F: ARG40A, ARG40F, GLU34A, GLU34F, GLU37A, GLU37F, GLU38A, GLU38F, ILE42A, ILE42F, LEU4A, LEU4F, LYS5A, LYS5F, MET1A, MET1F, VAL2A, VAL2F, VAL39A, VAL39F, VAL3A, VAL3F, VAL41A, VAL41F
• B-C: ARG40B, ARG40C, GLU34B, GLU34C, GLU37B, GLU37C, GLU38B, GLU38C, ILE42B, ILE42C, LYS5B, LYS5C, MET1B, MET1C, PRO35C, VAL2B, VAL2C, VAL39B, VAL39C, VAL3B, VAL3C, VAL41B
• B-D: ALA52D, ALA53D, ARG12B, ARG18B, ARG22B, ARG23B, ARG40B, ARG47B, ARG47D, ARG48D, ASP49D, ASP60D, GLN50D, GLU10B, GLU15B, GLU19B, GLU26B, GLU37B, GLU38B, GLU45B, GLU45D, GLY11B, GLY54D, GLY55D, ILE42B, LEU20B, LEU24B, LEU43B, LEU4B, LEU57D, LEU8B, LEU8D, LEU9D, LYS16B, LYS17B, LYS5B, LYS5D, LYS61D, MET1B, PHE58D, PRO13B, PRO14B, PRO35B, SER29B, SER59D, THR25B, THR7B, THR7D, TRP51D, TYR36B, TYR44B, TYR44D, VAL21B, VAL39B, VAL3B, VAL41B, VAL46B, VAL46D, VAL56D, VAL6B
• B-E: LYS5B, LYS5E
• B-F: ALA52B, ALA53B, ARG12F, ARG18F, ARG22F, ARG23F, ARG40F, ARG47B, ARG47F, ARG48B, ASP49B, ASP60B, GLN50B, GLU10F, GLU15F, GLU19F, GLU26F, GLU37F, GLU38F, GLU45F, GLY11F, GLY54B, GLY55B, ILE42F, LEU20F, LEU24F, LEU43F, LEU4F, LEU57B, LEU8B, LEU8F, LEU9B, LYS16F, LYS17F, LYS5B, LYS5F, PHE58B, PRO13F, PRO14F, PRO35F, SER29F, SER59B, THR25F, THR7B, THR7F, TRP51B, TYR36F, TYR44B, TYR44F, VAL21F, VAL39F, VAL3F, VAL41F, VAL46B, VAL46F, VAL56B, VAL6F
• C-D: ALA28C, ALA28D, ALA52C, ALA52D, ALA53C, ALA53D, ARG12C, ARG12D, ARG18C, ARG18D, ARG22C, ARG22D, ARG23C, ARG23D, ARG30C, ARG30D, ARG40C, ARG40D, GLU15C, GLU19C, GLU19D, GLU26C, GLU26D, GLU34C, GLU34D, GLU38D, GLY33C, GLY33D, ILE42C, ILE42D, LEU20C, LEU20D, LEU24C, LEU24D, LEU31C, LEU31D, LEU32C, LEU32D, LEU43C, LEU43D, LEU4C, LEU4D, LEU8C, LEU8D, LEU9C, LEU9D, LYS16C, LYS16D, LYS17C, LYS17D, LYS5C, LYS5D, MET1C, MET1D, MET27C, MET27D, PHE58C, PHE58D, PRO13C, PRO13D, PRO35C, PRO35D, SER29C, SER29D, THR25C, THR25D, THR7C, THR7D, TRP51C, TRP51D, TYR44C, TYR44D, VAL21C, VAL21D, VAL2C, VAL2D, VAL39C, VAL39D, VAL3C, VAL3D, VAL41C, VAL41D, VAL46C, VAL6C, VAL6D
• C-E: ALA52C, ALA53C, ARG18E, ARG22E, ARG23E, ARG40E, ARG47C, ARG48C, ASP49C, ASP60C, GLN50C, GLU10E, GLU15E, GLU19E, GLU26E, GLU37E, GLU38E, GLU45E, GLY54C, GLY55C, GLY63C, ILE42E, LEU20E, LEU24E, LEU43E, LEU4E, LEU57C, LEU8C, LEU8E, LEU9C, LYS16E, LYS17E, LYS5C, LYS5E, LYS61C, PHE58C, PRO14E, PRO35E, SER29E, SER59C, THR25E, THR7C, THR7E, TRP51C, TYR36E, TYR44C, TYR44E, VAL21E, VAL2E, VAL39E, VAL3E, VAL41E, VAL46C, VAL46E, VAL56C, VAL6E
• C-F: LYS5C, LYS5F, TYR44C
• D-E: ARG40D, ARG40E, GLU34D, GLU34E, GLU37D, GLU37E, GLU38D, GLU38E, ILE42D, ILE42E, LYS5D, LYS5E, MET1D, MET1E, PRO35D, PRO35E, VAL2D, VAL2E, VAL39D, VAL3D, VAL3E, VAL41D, VAL41E
• D-F: ALA52F, ALA53F, ARG12D, ARG18D, ARG22D, ARG23D, ARG40D, ARG47D, ARG47F, ARG48F, ASP49F, ASP60F, GLN50F, GLU10D, GLU15D, GLU19D, GLU26D, GLU37D, GLU38D, GLU45D, GLU45F, GLU62F, GLY11D, GLY54F, GLY55F, ILE42D, LEU20D, LEU24D, LEU43D, LEU4D, LEU57F, LEU8D, LEU8F, LEU9F, LYS16D, LYS17D, LYS5D, LYS5F, LYS61F, MET1D, PHE58F, PRO13D, PRO14D, PRO35D, SER29D, SER59F, THR25D, THR7D, THR7F, TRP51F, TYR36D, TYR44D, TYR44F, VAL21D, VAL2D, VAL39D, VAL3D, VAL41D, VAL46D, VAL46F, VAL56F, VAL6D
• E-F: ALA28E, ALA28F, ALA52E, ALA52F, ALA53E, ALA53F, ARG12E, ARG12F, ARG18E, ARG18F, ARG22E, ARG22F, ARG23E, ARG23F, ARG30E, ARG30F, ARG40E, ARG40F, GLU15E, GLU15F, GLU19E, GLU19F, GLU26E, GLU26F, GLU34E, GLU34F, GLU38E, GLU38F, GLY33E, GLY33F, ILE42E, ILE42F, LEU20E, LEU20F, LEU24E, LEU24F, LEU31E, LEU31F, LEU32E, LEU32F, LEU43E, LEU43F, LEU4E, LEU4F, LEU8E, LEU8F, LEU9E, LEU9F, LYS16E, LYS16F, LYS17E, LYS17F, LYS5E, LYS5F, MET1E, MET1F, MET27E, MET27F, PHE58E, PHE58F, PRO13E, PRO13F, PRO35E, PRO35F, SER29E, SER29F, THR25E, THR25F, THR7E, THR7F, TRP51E, TRP51F, TYR44E, TYR44F, VAL21E, VAL21F, VAL2E, VAL2F, VAL39E, VAL39F, VAL3E, VAL3F, VAL41E, VAL41F, VAL46E, VAL46F, VAL6E, VAL6F