1OTF

4-oxalocrotonate tautomerase-triclinic crystal form

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 58
  • Norm. En. per Res.: -4.0519
• 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	0.0	0.0	-1.2383	-1.2383	4	0	0	71	0	0	0
A-C	-59.7937	-26.3248	-148.889	-235.0074	58	13	2	6416	2	17	16
A-D	-68.7951	-2.6727	-233.093	-304.5608	89	13	13	10669	0	7	10
A-E	-43.4982	-13.5623	-151.907	-208.9676	56	22	2	6438	2	18	17
A-F	0.0	16.4421	-21.9063	-5.4642	21	2	1	1404	0	4	5
B-C	0.0	21.6602	-16.9231	4.7371	21	2	0	1223	0	4	5
B-D	-42.5733	1.4235	-140.801	-181.9507	58	11	2	6160	1	18	17
B-E	-77.2588	-7.4199	-234.28	-318.9587	87	12	13	10740	0	8	11
B-F	-44.6681	-17.4403	-167.357	-229.4654	57	11	2	6539	1	18	17
C-D	0.0	0.0	-0.9509	-0.9509	4	0	0	61	0	0	0
C-E	-48.9517	-13.7522	-137.162	-199.8658	57	13	2	6214	1	18	17
C-F	-60.3373	-5.4366	-228.147	-293.9209	84	7	13	10729	0	9	10
D-E	0.0	26.4585	-10.6295	15.829	20	4	0	1232	0	4	4
D-F	-45.8961	-2.8712	-145.612	-194.3793	57	18	2	6183	1	17	17
E-F	0.0	0.0	-1.1147	-1.1147	4	0	0	70	0	0	0

Interface residues

• A-B: GLN5A, GLN5B, TYR7A, TYR7B
• A-C: ALA29A, ALA4A, ALA58C, ARG12A, ARG22A, ARG38A, ARG40A, ASN49C, ASP14A, GLN23A, GLN5A, GLN5C, GLU10A, GLU15A, GLU18A, GLU26A, GLU37A, GLU45A, GLU45C, GLU56C, GLY11A, GLY52C, GLY54C, GLY55C, HIS50C, ILE21A, ILE3A, ILE43A, ILE53C, ILE8A, ILE8C, ILE9C, LEU20A, LEU36A, LEU42A, LEU6A, LEU6C, LYS17A, LYS48C, LYS60C, MET46A, MET46C, PHE51C, PRO2A, PRO35A, PRO47C, PRO57C, SER25A, SER59C, THR13A, THR19A, THR44A, THR44C, TYR7A, TYR7C, VAL24A, VAL39A, VAL41A
• A-D: ALA27A, ALA27D, ALA29A, ALA29D, ALA34A, ALA34D, ALA4A, ALA4D, ALA58A, ALA58D, ARG12A, ARG12D, ARG22A, ARG22D, ARG38A, ARG38D, ARG40A, ARG40D, ASN30A, ASN30D, ASP33A, ASP33D, GLN16A, GLN16D, GLN23A, GLN23D, GLN5A, GLN5D, GLU15A, GLU15D, GLU18A, GLU18D, GLU26A, GLU26D, GLY52A, GLY52D, ILE21A, ILE21D, ILE3A, ILE3D, ILE43A, ILE43D, ILE53A, ILE53D, ILE8A, ILE8D, ILE9A, ILE9D, LEU20A, LEU20D, LEU32A, LEU32D, LEU42A, LEU42D, LEU6A, LEU6D, LYS17A, LYS17D, LYS48A, LYS48D, LYS60A, LYS60D, MET28A, MET28D, MET46A, MET46D, PHE51A, PHE51D, PRO2A, PRO2D, PRO35A, PRO35D, SER25A, SER25D, SER31A, SER31D, THR13A, THR19A, THR19D, THR44A, THR44D, TYR7A, TYR7D, VAL24A, VAL24D, VAL39A, VAL39D, VAL41A, VAL41D
• A-E: ALA29E, ALA4E, ALA58A, ARG12E, ARG22E, ARG38E, ARG40E, ASN49A, ASP14E, GLN16E, GLN23E, GLN5A, GLN5E, GLU10E, GLU15E, GLU18E, GLU26E, GLU37E, GLU45A, GLU45E, GLU56A, GLY52A, GLY54A, GLY55A, HIS50A, ILE21E, ILE3E, ILE43E, ILE53A, ILE8A, ILE8E, ILE9A, LEU20E, LEU36E, LEU42E, LEU6E, LYS17E, LYS48A, LYS60A, MET46A, MET46E, PHE51A, PRO35E, PRO47A, PRO57A, SER25E, SER59A, THR13E, THR19E, THR44A, THR44E, TYR7A, TYR7E, VAL24E, VAL39E, VAL41E
• A-F: ALA4A, ALA4F, ARG38A, ARG38F, ARG40A, ARG40F, GLN5A, GLN5F, GLU37A, GLU37F, ILE3A, ILE3F, LEU42A, LEU42F, PRO2A, PRO2F, TYR7A, TYR7F, VAL39A, VAL41A, VAL41F
• B-C: ALA4B, ALA4C, ARG38B, ARG38C, ARG40B, ARG40C, GLN5B, GLN5C, GLU37B, GLU37C, ILE3B, ILE3C, LEU42B, LEU42C, PRO2B, PRO2C, TYR7B, TYR7C, VAL39B, VAL41B, VAL41C
• B-D: ALA29D, ALA4D, ALA58B, ARG12D, ARG22D, ARG38D, ARG40D, ASN49B, ASP14D, GLN23D, GLN5B, GLN5D, GLU10D, GLU15D, GLU18D, GLU26D, GLU37D, GLU45B, GLU45D, GLU56B, GLY11D, GLY52B, GLY54B, GLY55B, HIS50B, ILE21D, ILE3D, ILE43D, ILE53B, ILE8B, ILE8D, ILE9B, LEU20D, LEU36D, LEU42D, LEU6B, LEU6D, LYS17D, LYS48B, LYS60B, MET46B, MET46D, PHE51B, PRO2D, PRO35D, PRO47B, PRO57B, SER25D, SER59B, THR13D, THR19D, THR44B, THR44D, TYR7B, TYR7D, VAL24D, VAL39D, VAL41D
• B-E: ALA27B, ALA27E, ALA29B, ALA29E, ALA34B, ALA34E, ALA4B, ALA4E, ARG12B, ARG12E, ARG22B, ARG22E, ARG38B, ARG38E, ARG40B, ARG40E, ASN30B, ASN30E, ASP33B, ASP33E, GLN16B, GLN16E, GLN23B, GLN23E, GLN5B, GLN5E, GLU15B, GLU15E, GLU18B, GLU18E, GLU26B, GLU26E, GLY11B, GLY52B, GLY52E, ILE21B, ILE21E, ILE3B, ILE3E, ILE43B, ILE43E, ILE53B, ILE53E, ILE8B, ILE8E, ILE9B, ILE9E, LEU20B, LEU20E, LEU32B, LEU32E, LEU42B, LEU42E, LEU6B, LEU6E, LYS17B, LYS17E, LYS48E, LYS60E, MET28B, MET28E, MET46B, MET46E, PHE51B, PHE51E, PRO2B, PRO2E, PRO35B, PRO35E, SER25B, SER25E, SER31B, SER31E, THR13B, THR13E, THR19B, THR19E, THR44B, THR44E, TYR7B, TYR7E, VAL24B, VAL24E, VAL39B, VAL39E, VAL41B, VAL41E
• B-F: ALA29B, ALA4B, ALA58F, ARG12B, ARG22B, ARG38B, ARG40B, ASN49F, ASP14B, GLN16B, GLN23B, GLN5B, GLN5F, GLU10B, GLU15B, GLU18B, GLU26B, GLU37B, GLU45B, GLU45F, GLU56F, GLY52F, GLY54F, GLY55F, HIS50F, ILE21B, ILE3B, ILE43B, ILE53F, ILE8B, ILE8F, ILE9F, LEU20B, LEU36B, LEU42B, LEU6B, LEU6F, LYS17B, LYS48F, LYS60F, MET46B, MET46F, PHE51F, PRO35B, PRO47F, PRO57F, SER25B, SER59F, THR13B, THR19B, THR44B, THR44F, TYR7B, TYR7F, VAL24B, VAL39B, VAL41B
• C-D: GLN5C, GLN5D, TYR7C, TYR7D
• C-E: ALA29C, ALA4C, ALA58E, ARG12C, ARG22C, ARG38C, ARG40C, ASN49E, ASP14C, GLN23C, GLN5C, GLN5E, GLU10C, GLU15C, GLU18C, GLU26C, GLU37C, GLU45C, GLU45E, GLU56E, GLY52E, GLY54E, GLY55E, HIS50E, ILE21C, ILE3C, ILE43C, ILE53E, ILE8C, ILE8E, ILE9E, LEU20C, LEU36C, LEU42C, LEU6C, LEU6E, LYS17C, LYS48E, LYS60E, MET46C, MET46E, PHE51E, PRO2C, PRO35C, PRO47E, PRO57E, SER25C, SER59E, THR13C, THR19C, THR44C, THR44E, TYR7C, TYR7E, VAL24C, VAL39C, VAL41C
• C-F: ALA27C, ALA27F, ALA29C, ALA29F, ALA34C, ALA34F, ALA4C, ALA4F, ARG12C, ARG12F, ARG22C, ARG22F, ARG38C, ARG38F, ARG40C, ARG40F, ASN30C, ASN30F, ASP33C, ASP33F, GLN16C, GLN16F, GLN23C, GLN23F, GLN5C, GLN5F, GLU15F, GLU18C, GLU18F, GLU26C, GLU26F, GLY11F, GLY52C, GLY52F, GLY54C, ILE21C, ILE21F, ILE3C, ILE3F, ILE43C, ILE43F, ILE53C, ILE53F, ILE8C, ILE8F, ILE9C, ILE9F, LEU20C, LEU20F, LEU32C, LEU32F, LEU42C, LEU42F, LEU6C, LEU6F, LYS17C, LYS17F, MET28C, MET28F, MET46C, MET46F, PHE51C, PHE51F, PRO2C, PRO2F, PRO35C, PRO35F, SER25C, SER25F, SER31C, SER31F, THR13F, THR19C, THR19F, THR44C, THR44F, TYR7C, TYR7F, VAL24C, VAL24F, VAL39C, VAL39F, VAL41C, VAL41F
• D-E: ALA4D, ALA4E, ARG38D, ARG38E, ARG40D, ARG40E, GLN5D, GLN5E, GLU37D, GLU37E, ILE3D, ILE3E, LEU42D, LEU42E, PRO2D, PRO2E, TYR7D, TYR7E, VAL41D, VAL41E
• D-F: ALA29F, ALA4F, ALA58D, ARG12F, ARG22F, ARG38F, ARG40F, ASN49D, ASP14F, GLN16F, GLN23F, GLN5D, GLN5F, GLU10F, GLU15F, GLU18F, GLU26F, GLU37F, GLU45D, GLU45F, GLU56D, GLY52D, GLY54D, GLY55D, HIS50D, ILE21F, ILE3F, ILE43F, ILE53D, ILE8D, ILE8F, ILE9D, LEU20F, LEU36F, LEU42F, LEU6D, LEU6F, LYS17F, LYS48D, LYS60D, MET46D, MET46F, PHE51D, PRO35F, PRO47D, PRO57D, SER25F, SER59D, THR13F, THR19F, THR44D, THR44F, TYR7D, TYR7F, VAL24F, VAL39F, VAL41F
• E-F: GLN5E, GLN5F, TYR7E, TYR7F