3KX8

structural basis of the activity and substrate specificity of the fluoroacetyl-coa thioesterase flk

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 46
  • Norm. En. per Res.: -2.786
• Hub Node: C(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	-174.2433	-146.2533	-4.9571	-325.4536	182	36	9	22766	12	51	34
A-C	-4.1501	6.823	-61.3933	-58.7204	49	6	0	3096	2	24	26
A-D	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	0
B-C	0.0	0.0	-47.3471	-47.3471	47	4	0	2407	1	14	15
B-D	-23.1614	7.1689	-80.6025	-96.595	53	3	0	3698	4	24	27
B-H	0.0	-6.0002	-4.0261	-10.0263	12	0	0	239	0	6	8
C-D	-157.9926	-132.611	67.4307	-223.1729	180	28	9	22397	12	51	33
C-E	0.0	0.0	-2.0185	-2.0185	9	0	0	140	0	0	8
C-F	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	1	0
C-H	0.0	-1.1782	-0.0096	-1.1878	9	0	0	11	0	6	8
D-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	0
E-F	-160.7489	-148.7175	-42.4837	-351.95	181	28	9	23015	11	48	34
E-G	-2.1646	-3.3908	-67.6154	-73.1708	53	3	0	3261	3	22	26
F-G	-24.6718	-40.9863	-62.4979	-128.156	46	11	0	2652	6	16	16
F-H	-13.0194	2.1893	-76.8088	-87.6389	53	5	0	3477	4	22	26
G-H	-156.5149	-145.7495	-35.8638	-338.1282	181	27	11	22700	12	50	35

Interface residues

• A-B: ALA130B, ALA34A, ALA41A, ALA41B, ALA52A, ALA52B, ALA56A, ALA56B, ALA58A, ALA58B, ALA71A, ALA71B, ALA78A, ALA78B, ALA79A, ALA79B, ARG120A, ARG120B, ARG133A, ARG133B, ARG24A, ARG24B, ARG55A, ARG55B, ASN129A, ASN129B, ASP108A, ASP108B, ASP111A, ASP111B, CYS53A, CYS53B, CYS73A, CYS73B, GLN134A, GLN134B, GLU112A, GLU112B, GLU119A, GLU119B, GLU126B, GLU29A, GLU29B, GLU32A, GLU32B, GLU35A, GLU35B, GLU38A, GLU38B, GLU50A, GLU50B, GLY109A, GLY109B, GLY114A, GLY114B, GLY116A, GLY116B, GLY43A, GLY43B, GLY47A, GLY47B, 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, LEU61A, LEU61B, LEU68A, LEU68B, LEU84A, LEU84B, LYS131A, LYS131B, LYS135A, LYS135B, LYS21A, LYS21B, PHE11A, PHE11B, PHE128A, PHE128B, PHE15A, PHE15B, PHE33A, PHE33B, PHE36A, PHE36B, PHE40A, PHE40B, PHE44A, PHE44B, PRO137A, PRO137B, PRO18A, PRO18B, PRO28A, PRO28B, PRO31A, PRO31B, PRO37A, PRO37B, PRO81A, PRO81B, PRO82A, PRO82B, SER115A, SER115B, SER30A, SER30B, SER67A, SER67B, THR117A, THR117B, THR136A, THR136B, THR22A, THR42A, THR42B, THR70A, THR70B, THR75A, THR75B, THR77A, THR77B, THR80A, THR80B, THR85A, THR85B, TRP51A, TRP51B, TYR27A, TYR27B, VAL110A, VAL110B, VAL132A, VAL132B, VAL16A, VAL16B, VAL17A, VAL17B, VAL23A, VAL23B, VAL39A, VAL39B, VAL46A, VAL46B, VAL54A, VAL54B, VAL74A, VAL74B, VAL86A, VAL86B, VAL88A, VAL88B
• A-C: ALA71A, ARG103A, ARG103C, ARG10C, ARG6C, ARG93A, ARG93C, ARG99A, CYS73A, GLU112C, GLU119A, GLU91A, GLU91C, GLU96A, GLU9C, GLY109C, GLY116A, GLY116C, GLY8C, HIS107C, HIS118A, HIS76A, ILE72A, LEU100A, LEU92A, LEU92C, SER101A, SER101C, SER105C, SER115A, SER115C, SER94A, SER94C, THR117A, THR117C, THR12C, THR70A, THR75A, THR77A, THR87C, THR89C, TRP102A, TRP102C, VAL104A, VAL104C, VAL74A, VAL7A, VAL7C, VAL95A
• A-D: ARG99D, LYS135A
• B-C: ALA71B, ALA71C, ARG103B, ARG103C, ARG93B, ARG93C, ARG99C, CYS73B, CYS73C, GLU112B, GLU112C, GLU119B, GLU119C, GLU96B, GLU96C, GLY114B, GLY114C, GLY116B, GLY116C, HIS118B, HIS118C, HIS76B, HIS76C, ILE72B, ILE72C, SER101B, SER101C, SER105B, SER105C, SER115B, SER115C, SER94B, SER94C, THR117B, THR117C, THR70B, THR70C, THR75B, THR75C, THR77B, THR77C, TRP102B, TRP102C, VAL104B, VAL104C, VAL74B, VAL74C
• B-D: ALA71D, ARG103B, ARG103D, ARG10B, ARG6B, ARG93B, ARG93D, ARG99D, ASP108B, ASP111B, CYS73D, GLU112B, GLU119D, GLU91B, GLU91D, GLU96D, GLU9B, GLY109B, GLY116B, GLY116D, GLY8B, HIS107B, HIS118D, HIS76D, ILE113B, ILE72D, LEU100D, LEU92B, LEU92D, PHE11B, SER101D, SER105B, SER115B, SER115D, SER94B, SER94D, THR117B, THR117D, THR12B, THR70D, THR75D, THR77D, THR87B, THR89B, TRP102B, TRP102D, VAL104B, VAL104D, VAL110B, VAL74D, VAL7B, VAL7D, VAL95D
• B-H: ARG133H, ARG98B, ARG99B, ASP3B, GLU126H, GLU96B, GLY4B, GLY64H, GLY97B, HIS124H, LYS127H, VAL95B
• C-D: ALA34C, ALA34D, ALA41C, ALA41D, ALA52C, ALA52D, ALA56C, ALA56D, ALA58C, ALA58D, ALA71C, ALA71D, ALA78C, ALA78D, ALA79C, ALA79D, ARG120C, ARG120D, ARG133C, ARG133D, ARG24C, ARG24D, ARG55C, ARG55D, ARG99C, ASN129C, ASN129D, ASP108C, ASP108D, ASP111C, ASP111D, CYS53C, CYS53D, CYS73C, CYS73D, GLN134C, GLN134D, GLU112C, GLU112D, GLU119C, GLU119D, GLU126C, GLU29C, GLU29D, GLU32C, GLU32D, GLU35C, GLU35D, GLU38C, GLU38D, GLU50C, GLU50D, GLY109C, GLY109D, GLY114C, GLY114D, GLY116C, GLY116D, GLY43C, GLY43D, GLY47C, GLY47D, GLY66C, GLY66D, GLY69C, GLY69D, GLY83C, GLY83D, HIS107C, HIS107D, HIS118C, HIS118D, HIS124C, HIS13C, HIS13D, HIS20C, HIS20D, HIS25C, HIS25D, HIS76C, HIS76D, ILE113C, ILE113D, ILE123C, ILE123D, ILE72C, ILE72D, LEU125C, LEU125D, LEU26C, LEU26D, LEU48C, LEU48D, LEU61C, LEU61D, LEU68C, LEU68D, LEU84C, LEU84D, LYS131C, LYS131D, LYS135C, LYS135D, LYS21C, LYS21D, PHE11D, PHE128C, PHE128D, PHE15C, PHE15D, PHE33C, PHE33D, PHE36C, PHE36D, PHE40C, PHE40D, PHE44C, PHE44D, PRO137C, PRO137D, PRO18C, PRO18D, PRO28C, PRO28D, PRO31C, PRO31D, PRO37C, PRO37D, PRO59D, PRO81C, PRO81D, PRO82C, PRO82D, SER115C, SER115D, SER30C, SER30D, SER67C, SER67D, THR117C, THR117D, THR136C, THR136D, THR42C, THR42D, THR70C, THR70D, THR75C, THR75D, THR77C, THR77D, THR80C, THR80D, THR85C, THR85D, TRP51C, TRP51D, TYR27C, TYR27D, VAL110C, VAL110D, VAL132C, VAL132D, VAL16C, VAL16D, VAL17C, VAL17D, VAL23C, VAL23D, VAL39C, VAL39D, VAL46C, VAL46D, VAL54C, VAL54D, VAL74C, VAL74D, VAL86C, VAL86D, VAL88D
• C-E: ARG133C, ARG133E, GLN134C, GLN134E, LYS131E, LYS135C, LYS135E, PRO137C, THR136C
• C-F: GLN134C, VAL110F
• C-H: ARG98C, ARG98H, ARG99C, GLU62H, GLY97C, GLY97H, LYS127C, LYS127H, PRO63H
• D-H: LYS127H, THR77D
• E-F: ALA34E, ALA34F, 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, GLY109E, GLY109F, GLY114E, GLY114F, GLY116E, GLY116F, GLY43E, GLY43F, GLY47E, GLY47F, GLY66E, GLY66F, GLY69E, GLY69F, GLY83E, GLY83F, HIS107E, HIS107F, HIS118E, HIS118F, HIS124F, HIS13E, HIS13F, HIS20E, HIS20F, HIS25E, HIS25F, HIS76E, HIS76F, ILE113E, ILE113F, ILE123E, ILE123F, ILE72E, ILE72F, LEU125E, LEU125F, LEU26E, LEU26F, LEU48E, LEU48F, LEU61E, LEU61F, LEU68E, LEU68F, LEU84E, LEU84F, LYS131E, LYS131F, LYS135E, LYS135F, LYS21E, LYS21F, PHE11E, PHE128E, PHE128F, PHE15E, PHE15F, PHE33E, PHE33F, PHE36E, PHE36F, PHE40E, PHE40F, PHE44E, PHE44F, PRO137E, PRO137F, PRO18E, PRO18F, PRO28E, PRO28F, PRO31E, PRO31F, PRO37E, PRO37F, PRO81E, PRO81F, PRO82E, PRO82F, SER115E, SER115F, SER30E, SER30F, SER67E, SER67F, THR117E, THR117F, THR136E, THR136F, THR22E, 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, VAL88E
• E-G: ALA71E, ALA90G, ARG103E, ARG103G, ARG10G, ARG6G, ARG93E, ARG93G, ARG99E, CYS73E, GLU112G, GLU119E, GLU91G, GLU96E, GLU96G, GLU9G, GLY109G, GLY114E, GLY116E, GLY116G, GLY8G, HIS107G, HIS118E, HIS76E, ILE72E, LEU92E, LEU92G, PHE11G, SER101E, SER101G, SER105E, SER105G, SER115E, SER115G, SER94E, SER94G, THR117E, THR117G, THR12G, THR70E, THR75E, THR77E, THR87G, THR89G, TRP102E, TRP102G, VAL104E, VAL104G, VAL74E, VAL7E, VAL7G, VAL95E, VAL95G
• F-G: ALA71F, ALA71G, ARG103F, ARG103G, ARG93F, ARG93G, ARG99F, ARG99G, CYS73F, CYS73G, GLU112F, GLU119F, GLU119G, GLU96F, GLU96G, GLY114F, GLY114G, GLY116F, GLY116G, HIS118F, HIS118G, ILE72F, ILE72G, SER101F, SER101G, SER105F, SER105G, SER115F, SER115G, SER94F, SER94G, THR117F, THR117G, THR70F, THR70G, THR75F, THR75G, THR77F, THR77G, TRP102F, TRP102G, VAL104F, VAL104G, VAL74F, VAL74G, VAL95G
• F-H: ALA71H, ARG103F, ARG103H, ARG10F, ARG6F, ARG93F, ARG93H, ARG99H, CYS73H, GLU112F, GLU112H, GLU119H, GLU91F, GLU91H, GLU96F, GLU96H, GLU9F, GLY109F, GLY114H, GLY116F, GLY116H, GLY8F, HIS107F, HIS118H, HIS76H, ILE72H, LEU100H, LEU92F, LEU92H, PHE11F, SER101F, SER101H, SER105F, SER105H, SER115F, SER115H, SER94F, SER94H, THR117F, THR117H, THR70H, THR75H, THR77H, THR87F, THR89F, TRP102F, TRP102H, VAL104F, VAL104H, VAL74H, VAL7F, VAL7H, VAL95F
• G-H: ALA34G, ALA34H, ALA41G, ALA41H, ALA52G, ALA52H, ALA56G, ALA56H, ALA58G, ALA58H, ALA71G, ALA71H, ALA78G, ALA78H, ALA79G, ALA79H, ARG120G, ARG120H, ARG133G, ARG133H, ARG24G, ARG24H, ARG55G, ARG55H, ASN129G, ASN129H, ASP108G, ASP108H, ASP111G, ASP111H, CYS53G, CYS53H, CYS73G, CYS73H, GLN134G, GLN134H, GLU112G, GLU112H, GLU119G, GLU119H, GLU126G, GLU126H, GLU29G, GLU29H, GLU32G, GLU32H, GLU35G, GLU35H, GLU38G, GLU38H, GLU50G, GLU50H, GLY109G, GLY109H, GLY114G, GLY114H, GLY116G, GLY116H, GLY43G, GLY43H, GLY47G, GLY47H, GLY66G, GLY66H, GLY69G, GLY69H, GLY83G, GLY83H, HIS107G, HIS107H, HIS118G, HIS118H, HIS124G, HIS124H, HIS13G, HIS13H, HIS20G, HIS20H, HIS25G, HIS25H, HIS76G, HIS76H, ILE113G, ILE113H, ILE123G, ILE123H, ILE72G, ILE72H, LEU125G, LEU125H, LEU26G, LEU26H, LEU48G, LEU48H, LEU61G, LEU61H, LEU68G, LEU68H, LEU84G, LEU84H, LYS131G, LYS131H, LYS135G, LYS135H, LYS21G, LYS21H, PHE11G, PHE128G, PHE128H, PHE15G, PHE15H, PHE33G, PHE33H, PHE36G, PHE36H, PHE40G, PHE40H, PHE44G, PHE44H, PRO137G, PRO137H, PRO18G, PRO18H, PRO28G, PRO28H, PRO31G, PRO31H, PRO37G, PRO37H, PRO81G, PRO81H, PRO82G, PRO82H, SER115G, SER115H, SER30G, SER30H, SER67G, SER67H, THR117G, THR117H, THR136G, THR136H, THR42G, THR42H, THR70G, THR70H, THR75G, THR75H, THR77G, THR77H, THR80G, THR80H, THR85G, THR85H, TRP51G, TRP51H, TYR27G, TYR27H, VAL110G, VAL110H, VAL132G, VAL132H, VAL16G, VAL16H, VAL17G, VAL17H, VAL23G, VAL23H, VAL39G, VAL39H, VAL46G, VAL46H, VAL54G, VAL54H, VAL74G, VAL74H, VAL86G, VAL86H, VAL88G, VAL88H