3P3I

crystal structure of the f36a mutant of the fluoroacetyl-coa-specific thioesterase flk in complex with fluoroacetate and coa

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 24
  • Norm. En. per Res.: -3.3887
• 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	-178.927	-133.75	64.9767	-247.7002	193	34	12	22568	12	54	38
A-C	0.0	-32.6394	-55.2541	-87.8935	48	11	0	2514	1	15	14
A-D	-2.9623	-5.9175	-53.7019	-62.5817	47	0	0	2764	0	20	24
B-C	-12.2351	-15.1399	-56.7074	-84.0824	49	4	0	2785	2	16	23
C-D	-140.447	-112.4589	136.12	-116.7859	174	30	10	19782	8	45	36
C-E	-18.0208	19.5526	-72.413	-70.8812	49	4	0	2924	0	8	14
C-F	-14.6678	-26.6467	-42.8623	-84.1768	28	1	0	1712	2	7	8
D-E	-11.932	-26.8652	-42.5323	-81.3295	24	2	0	1693	2	6	5
D-F	0.0	15.2419	-1.2043	14.0376	4	0	0	47	0	0	2
E-F	-183.0614	-128.4446	123.682	-187.824	191	39	11	23059	13	55	39

Interface residues

• A-B: ALA130B, ALA34A, ALA34B, ALA36A, ALA36B, ALA41A, ALA41B, ALA52A, ALA52B, ALA56A, ALA56B, ALA58A, ALA58B, ALA71A, ALA71B, ALA78A, ALA78B, ALA79A, ALA79B, ARG120A, ARG120B, ARG133A, ARG133B, ARG24A, ARG24B, ARG55A, ARG55B, ARG99A, ARG99B, ASN129A, ASN129B, ASP108A, ASP108B, ASP111A, ASP111B, CYS53A, CYS53B, CYS73A, CYS73B, GLN134A, GLN134B, GLU112A, GLU112B, GLU119A, GLU119B, GLU126A, GLU126B, GLU29A, GLU29B, GLU32A, GLU32B, GLU35A, GLU35B, GLU38A, GLU38B, GLU50A, GLU50B, GLU65A, GLU65B, GLY109A, GLY109B, GLY114A, GLY114B, GLY116A, GLY116B, GLY43A, GLY43B, GLY47A, GLY47B, GLY64A, GLY64B, GLY66A, GLY66B, GLY69A, GLY69B, GLY83A, GLY83B, HIS107A, HIS107B, HIS118A, HIS118B, HIS124A, HIS124B, HIS13A, HIS13B, HIS20A, HIS20B, HIS25A, HIS25B, HIS76A, HIS76B, ILE113A, ILE113B, ILE123A, ILE123B, ILE72A, ILE72B, LEU125A, LEU125B, LEU26A, LEU26B, LEU48A, LEU48B, LEU61B, LEU68A, LEU68B, LEU84A, LEU84B, LYS131A, LYS131B, LYS135A, LYS135B, LYS21A, LYS21B, MET45A, MET45B, MET49A, MET49B, MET57A, PHE11A, PHE11B, PHE128A, PHE128B, PHE15A, PHE15B, PHE33A, PHE33B, PHE40A, PHE40B, PHE44A, PHE44B, PRO137B, PRO18A, PRO18B, PRO28A, PRO28B, PRO31A, PRO31B, PRO37A, PRO37B, PRO59A, PRO59B, PRO63B, PRO81A, PRO81B, PRO82A, PRO82B, SER115A, SER115B, SER30A, SER30B, SER67A, SER67B, THR117A, THR117B, THR136A, THR136B, THR42A, THR42B, THR70A, THR70B, THR75A, THR75B, THR77A, THR77B, THR80A, THR80B, THR85A, TRP51A, TRP51B, TYR27A, TYR27B, VAL110A, VAL110B, VAL132A, VAL132B, VAL16A, VAL16B, VAL17A, VAL17B, VAL23A, VAL23B, VAL39A, VAL39B, VAL46A, VAL46B, VAL54A, VAL54B, VAL74A, VAL74B, VAL86A, VAL86B, VAL88B
• A-C: ALA121A, ALA121C, ALA71A, ALA71C, ARG103A, ARG103C, ARG120A, ARG120C, ARG93A, ARG93C, ARG98A, ARG98C, ARG99A, ARG99C, CYS73A, CYS73C, GLU119A, GLU119C, GLU96A, GLU96C, GLY116A, GLY116C, GLY97A, HIS118A, HIS118C, ILE72A, ILE72C, LEU100A, LEU100C, SER101A, SER101C, SER115A, SER115C, SER94A, SER94C, THR117A, THR117C, THR70A, THR70C, THR75A, THR75C, TRP102A, TRP102C, VAL104A, VAL104C, VAL74A, VAL74C, VAL95C
• A-D: ALA71D, ARG103A, ARG103D, ARG10A, ARG10D, ARG6A, ARG93A, ARG93D, ARG99D, CYS73D, GLU112A, GLU112D, GLU119D, GLU91A, GLU91D, GLU96A, GLU96D, GLU9A, GLY114D, GLY116A, GLY116D, GLY8A, HIS107A, HIS76D, ILE72D, LEU92A, LEU92D, SER101A, SER101D, SER105D, SER115D, SER94A, SER94D, THR117A, THR117D, THR75D, THR77D, THR89A, TRP102A, TRP102D, VAL104A, VAL104D, VAL74D, VAL7A, VAL7D, VAL95A, VAL95D
• B-C: ALA71B, ARG103B, ARG103C, ARG10C, ARG93B, ARG93C, ARG99B, ASP111C, CYS73B, GLU112B, GLU112C, GLU119B, GLU91C, GLU96B, GLU96C, GLU9C, GLY114B, GLY116B, GLY116C, GLY8C, HIS107C, HIS118B, HIS76B, ILE72B, LEU92B, LEU92C, SER101B, SER101C, SER105B, SER105C, SER115B, SER115C, SER94B, SER94C, THR117B, THR117C, THR75B, THR77B, THR89C, TRP102B, TRP102C, VAL104B, VAL104C, VAL110C, VAL74B, VAL7B, VAL7C, VAL95B, VAL95C
• C-D: ALA34C, ALA34D, ALA36C, ALA36D, ALA41C, ALA41D, ALA52C, ALA52D, ALA56C, ALA56D, ALA58C, ALA58D, ALA71C, ALA71D, ALA78C, ALA78D, ALA79C, ALA79D, ARG120C, ARG120D, ARG133C, ARG24C, ARG24D, ARG55C, ARG55D, ARG99D, ASN129C, ASN129D, ASP108D, ASP111D, CYS53C, CYS53D, CYS73C, CYS73D, GLN134C, GLU112D, GLU119C, GLU119D, GLU126C, GLU126D, GLU29C, GLU29D, GLU32C, GLU32D, GLU35C, GLU35D, GLU38C, GLU38D, GLU50C, GLU50D, GLU65C, GLU65D, GLY109D, GLY114C, GLY114D, GLY116C, GLY116D, GLY43C, GLY43D, GLY47C, GLY47D, GLY64C, GLY64D, GLY66C, GLY66D, GLY69C, GLY69D, GLY83D, HIS107D, HIS118C, HIS118D, HIS124C, HIS124D, HIS13C, HIS13D, HIS20C, HIS20D, HIS25C, HIS25D, HIS76C, HIS76D, ILE113C, ILE113D, ILE123C, ILE123D, ILE72C, ILE72D, LEU125C, LEU125D, LEU26C, LEU26D, LEU48C, LEU48D, LEU61D, LEU68C, LEU68D, LEU84D, LYS131C, LYS135C, LYS21C, LYS21D, MET45C, MET45D, MET49C, MET49D, PHE11C, PHE11D, PHE128C, PHE128D, PHE15C, PHE15D, PHE33C, PHE33D, PHE40C, PHE40D, PHE44C, PHE44D, PRO137C, PRO18C, PRO18D, PRO28C, PRO28D, PRO31C, PRO31D, PRO37C, PRO37D, PRO59D, PRO81C, PRO81D, PRO82D, SER115C, SER115D, SER30C, SER30D, SER67C, SER67D, THR117C, THR117D, THR136C, THR42C, THR42D, THR70C, THR70D, THR75C, THR75D, THR77C, THR77D, THR80C, THR80D, THR85D, TRP51C, TRP51D, TYR27C, TYR27D, VAL110D, VAL132C, VAL16C, VAL16D, VAL17C, VAL17D, VAL23C, VAL23D, VAL39C, VAL39D, VAL46C, VAL46D, VAL54C, VAL54D, VAL74C, VAL74D, VAL86C, VAL86D, VAL88C, VAL88D
• C-E: ALA52C, ALA52E, ALA58C, ALA58E, ARG55C, ARG55E, ASP108C, ASP108E, ASP14C, ASP14E, GLU62C, GLU62E, GLU65E, GLY109C, GLY109E, GLY64C, GLY64E, GLY83C, GLY83E, HIS107C, HIS107E, HIS13C, HIS13E, LEU48C, LEU48E, LEU84C, LEU84E, PHE11C, PHE11E, PHE15C, PHE15E, PRO18C, PRO18E, PRO63C, PRO63E, THR12C, THR12E, THR85C, THR85E, THR87C, THR87E, TRP51C, TRP51E, VAL16C, VAL16E, VAL17C, VAL17E, VAL86C, VAL86E
• C-F: ALA34F, ALA52C, ALA56C, ALA58C, ARG10C, ARG24F, ARG55C, ASP14C, CYS53C, GLU29F, GLU32F, GLU35F, GLU62C, GLU9C, HIS13C, LEU61C, MET57C, PHE11C, PHE33F, PRO28F, PRO31F, PRO59C, PRO63C, SER30F, THR12C, TRP51C, TYR60C, VAL54C
• D-E: ALA34D, ALA52E, ALA56E, ALA58E, ARG10E, ARG55E, ASP14E, CYS53E, GLU29D, GLU32D, GLU35D, HIS13E, LEU61E, MET57E, PHE11E, PHE33D, PRO28D, PRO31D, PRO59E, SER30D, THR12E, TRP51E, TYR60E, VAL54E
• D-F: GLU32D, GLU32F, PRO31D, PRO31F
• E-F: ALA121E, ALA121F, ALA34E, ALA34F, ALA36E, ALA36F, ALA41E, ALA41F, ALA52E, ALA52F, ALA56E, ALA56F, ALA58E, ALA58F, ALA71E, ALA71F, ALA78E, ALA78F, ALA79E, ALA79F, ARG120E, ARG120F, ARG133E, ARG133F, ARG24E, ARG24F, ARG55E, ARG55F, ARG99F, ASN129E, ASN129F, ASP108E, ASP108F, ASP111E, ASP111F, CYS53E, CYS53F, CYS73E, CYS73F, GLN134E, GLN134F, GLU112E, GLU112F, GLU119E, GLU119F, GLU126E, GLU126F, GLU29E, GLU29F, GLU32E, GLU32F, GLU35E, GLU35F, GLU38E, GLU38F, GLU50E, GLU50F, GLU65E, GLU65F, GLY109E, GLY109F, GLY114E, GLY114F, GLY116E, GLY116F, GLY43E, GLY43F, GLY47E, GLY47F, GLY64F, GLY66E, GLY66F, GLY69E, GLY69F, GLY83E, GLY83F, HIS107E, HIS107F, HIS118E, HIS118F, HIS124E, HIS124F, HIS13E, HIS13F, HIS20E, HIS20F, HIS25E, HIS25F, HIS76E, HIS76F, ILE113E, ILE113F, ILE123E, ILE123F, ILE72E, ILE72F, LEU125E, LEU125F, LEU26E, LEU26F, LEU48E, LEU48F, LEU68E, LEU68F, LEU84E, LEU84F, LYS131E, LYS131F, LYS135E, LYS135F, LYS21E, LYS21F, MET45E, MET45F, MET49E, MET49F, PHE11F, PHE128E, PHE128F, PHE15E, PHE15F, PHE33E, PHE33F, PHE40E, PHE40F, PHE44E, PHE44F, PRO137E, PRO137F, PRO18E, PRO18F, PRO28E, PRO28F, PRO31E, PRO31F, PRO37E, PRO37F, PRO59E, PRO59F, PRO63F, PRO81E, PRO81F, PRO82E, PRO82F, SER115E, SER115F, SER30E, SER30F, SER67E, SER67F, THR117E, THR117F, THR136E, THR136F, THR42E, THR42F, THR70E, THR70F, THR75E, THR75F, THR77E, THR77F, THR80E, THR80F, THR85E, THR85F, TRP51E, TRP51F, TYR27E, TYR27F, VAL110E, VAL110F, VAL132E, VAL132F, VAL16E, VAL16F, VAL17E, VAL17F, VAL23E, VAL23F, VAL39E, VAL39F, VAL46E, VAL46F, VAL54E, VAL54F, VAL74E, VAL74F, VAL86E, VAL86F, VAL88F