3KW1

structural basis of the activity and substrate specificity of the fluoroacetyl-coa flk - wild type flk in complex with facopan

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 187
  • Norm. En. per Res.: -2.8088
• Hub Node: C(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	-163.0302	-124.3334	-234.924	-522.2876	190	26	9	23464	11	51	33
A-F	-11.8599	10.9588	-72.7293	-73.6304	47	7	0	3234	3	25	26
B-C	0.0	7.0771	-6.1684	0.9087	9	0	0	259	0	6	6
B-E	-2.9125	-2.9269	-39.2452	-45.0846	47	5	0	2668	3	25	27
B-F	0.0	0.0	-48.5829	-48.5829	48	2	0	2531	1	14	19
C-D	-169.3273	-116.9504	-238.973	-525.2507	187	28	10	23510	11	50	33
C-F	0.0	-2.29	-0.0573	-2.3473	7	0	0	30	0	6	4
C-H	0.0	5.7196	-73.3405	-67.6209	51	4	0	3462	3	22	25
D-G	-20.5356	-3.56	-67.9102	-92.0058	52	3	0	3343	1	23	27
D-H	0.0	-33.4362	-55.1321	-88.5683	47	4	0	2559	2	15	16
E-F	-173.221	-130.1945	28.5703	-274.8453	195	54	8	23280	11	48	34
E-G	0.0	0.0	-0.1114	-0.1114	4	0	0	45	0	0	0
E-H	0.0	0.0	403.487	403.487	18	33	0	387	3	0	0
F-G	-7.3307	0.0	-9.7718	-17.1026	12	2	0	392	0	0	5
F-H	0.0	0.0	-6.9895	-6.9895	14	0	0	262	0	1	0
G-H	-140.2597	-122.9506	-228.573	-491.7833	189	27	10	23153	11	48	35

Interface residues

• A-B: ALA34A, ALA34B, ALA41A, ALA41B, ALA52A, ALA52B, ALA56A, ALA56B, ALA58A, ALA58B, ALA71A, ALA71B, ALA78A, ALA78B, ALA79A, ALA79B, ARG120A, ARG120B, ARG133A, ARG133B, ARG24A, ARG24B, ARG55A, ARG55B, 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, 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, MET45A, MET45B, MET49A, MET49B, MET57A, MET57B, PHE11A, PHE11B, PHE128A, PHE128B, PHE15A, PHE15B, PHE33A, PHE33B, PHE36A, PHE36B, PHE40A, PHE40B, PHE44A, PHE44B, PRO137A, PRO137B, PRO18A, PRO18B, PRO28A, PRO28B, PRO31A, PRO31B, PRO37A, PRO37B, PRO59B, 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, 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-F: ALA71A, ARG103A, ARG103F, ARG10F, ARG6F, ARG93A, ARG93F, ARG99A, CYS73A, GLU112F, GLU119A, GLU91A, GLU91F, GLU96A, GLU9F, GLY109F, GLY116A, GLY116F, GLY8F, HIS107F, HIS118A, HIS76A, ILE72A, LEU100A, LEU92A, LEU92F, PHE11F, SER101A, SER105F, SER115A, SER115F, SER94A, SER94F, THR117A, THR117F, THR12F, THR70A, THR75A, THR77A, THR87F, THR89F, TRP102A, TRP102F, VAL104A, VAL104F, VAL74A, VAL7F
• B-C: ARG98B, ARG99B, GLU126C, GLU96B, GLY64C, GLY97B, LEU125C, LYS127C, VAL95B
• B-E: ALA71E, ARG103B, ARG103E, ARG10B, ARG6B, ARG93B, ARG93E, ARG99E, CYS73E, GLU112B, GLU119E, GLU91B, GLU91E, GLU96E, GLU9B, GLY109B, GLY116B, GLY116E, GLY8B, HIS107B, HIS118E, HIS76E, ILE72E, LEU100E, LEU92B, LEU92E, SER101E, SER105B, SER115B, SER115E, SER94B, SER94E, THR117B, THR117E, THR12B, THR70E, THR75E, THR87B, THR89B, TRP102B, TRP102E, VAL104B, VAL104E, VAL74E, VAL7B, VAL7E, VAL95E
• B-F: ALA71B, ALA71F, ARG103B, ARG103F, ARG93B, ARG93F, ARG99B, ARG99F, CYS73B, CYS73F, GLU112B, GLU112F, GLU119B, GLU119F, GLU96B, GLU96F, GLY114B, GLY114F, GLY116B, GLY116F, HIS118B, HIS118F, HIS76B, HIS76F, ILE72B, ILE72F, SER101B, SER101F, SER105B, SER105F, SER115B, SER115F, SER94B, SER94F, THR117B, THR117F, THR70B, THR70F, THR75B, THR75F, THR77B, THR77F, TRP102B, TRP102F, VAL104B, VAL104F, VAL74B, VAL74F
• C-D: ALA121C, ALA34C, ALA34D, ALA41C, ALA41D, ALA52C, ALA52D, ALA56C, ALA56D, ALA58C, ALA58D, ALA71C, ALA71D, ALA78C, ALA78D, ALA79C, ALA79D, ARG120C, ARG120D, ARG133C, ARG133D, ARG24C, ARG55C, ARG55D, ARG99D, ASN129C, ASN129D, ASP108C, ASP108D, ASP111C, ASP111D, CYS53C, CYS53D, CYS73C, CYS73D, GLN134C, GLN134D, GLU112C, GLU112D, GLU119C, GLU119D, GLU126D, 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, HIS124D, 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, MET45C, MET45D, MET49C, MET49D, MET57C, MET57D, PHE11C, PHE11D, PHE128C, PHE128D, PHE15C, PHE15D, PHE33C, PHE33D, PHE36C, PHE36D, PHE40C, PHE40D, PHE44C, PHE44D, PRO137C, PRO137D, PRO18C, PRO18D, PRO28C, PRO28D, PRO31C, PRO31D, PRO37C, PRO37D, 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-F: ARG98F, GLU62C, GLU96F, GLY97C, GLY97F, LYS127F, PRO63C
• C-H: ALA71C, ARG103C, ARG103H, ARG10H, ARG6H, ARG93C, ARG93H, ARG99C, CYS73C, GLU112H, GLU119C, GLU91C, GLU91H, GLU96C, GLU96H, GLU9H, GLY109H, GLY114C, GLY116C, GLY116H, GLY8H, HIS107H, HIS118C, HIS76C, ILE72C, LEU100C, LEU92C, LEU92H, PHE11H, SER101C, SER101H, SER105C, SER105H, SER115C, SER115H, SER94C, SER94H, THR117C, THR117H, THR12H, THR70C, THR75C, THR77C, THR89H, TRP102C, TRP102H, VAL104C, VAL104H, VAL74C, VAL7H, VAL95H
• D-G: ALA71G, ARG103D, ARG103G, ARG10D, ARG6D, ARG93D, ARG93G, ARG99G, CYS73G, GLU112D, GLU119G, GLU91D, GLU91G, GLU96G, GLU9D, GLY109D, GLY114G, GLY116D, GLY116G, GLY8D, HIS107D, HIS118G, HIS76G, ILE72G, LEU100G, LEU92D, LEU92G, PHE11D, SER101D, SER101G, SER105D, SER105G, SER115D, SER115G, SER94D, SER94G, THR117D, THR117G, THR12D, THR70G, THR75G, THR77G, THR89D, TRP102D, TRP102G, VAL104D, VAL104G, VAL74G, VAL7D, VAL7G, VAL95D, VAL95G
• D-H: ALA71D, ALA71H, ARG103D, ARG103H, ARG93D, ARG93H, ARG99D, ARG99H, CYS73D, CYS73H, GLU112D, GLU112H, GLU119D, GLU119H, GLU96D, GLU96H, GLY114D, GLY114H, GLY116D, GLY116H, HIS118D, HIS118H, HIS76D, HIS76H, ILE72D, ILE72H, SER101D, SER101H, SER105H, SER115D, SER115H, SER94D, SER94H, THR117D, THR117H, THR70D, THR70H, THR75D, THR75H, THR77D, THR77H, TRP102D, TRP102H, VAL104D, VAL104H, VAL74D, VAL74H
• E-F: ALA121F, 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, GLU62E, GLU65E, GLY109E, GLY109F, GLY114E, GLY114F, GLY116E, GLY116F, GLY43E, GLY43F, GLY47E, GLY47F, GLY64E, GLY66E, GLY66F, GLY69E, GLY69F, GLY83E, GLY83F, HIS107E, HIS107F, HIS118E, HIS118F, HIS124E, HIS124F, HIS13E, HIS13F, HIS1F, 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, MET45E, MET45F, MET49E, MET49F, MET57E, MET57F, PHE11E, PHE11F, PHE128E, PHE128F, PHE15E, PHE15F, PHE33E, PHE33F, PHE36E, PHE36F, PHE40E, PHE40F, PHE44E, PHE44F, PRO137E, PRO137F, PRO18E, PRO18F, PRO28E, PRO28F, PRO31E, PRO31F, PRO37E, PRO37F, PRO63E, 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, VAL88F
• E-G: GLN134G, LEU84E, PRO81E, VAL110E
• E-H: ALA52E, ARG120E, CYS53E, GLU50E, GLY43E, GLY47E, GLY69E, HIS118E, HIS1H, ILE72E, LEU48E, MET45E, MET49E, PHE44E, THR42E, TRP51E, VAL46E, VAL74E
• F-G: ARG133F, ARG133G, GLN134F, GLN134G, LYS131F, LYS135F, LYS135G, PRO137F, PRO137G, THR136F, THR136G, VAL132F
• F-H: ALA41F, GLN134F, GLY109H, GLY43F, HIS1H, LEU26F, LEU84H, PHE33F, PHE44F, THR42F, TYR27F, VAL110H, VAL23F, VAL46F
• G-H: ALA121G, ALA34G, ALA34H, ALA41G, ALA41H, ALA52G, ALA52H, ALA56G, ALA56H, ALA58G, ALA58H, ALA71G, ALA71H, ALA78G, ALA78H, ALA79G, ALA79H, ARG120G, ARG120H, ARG133G, ARG133H, ARG24G, ARG24H, ARG55G, ARG55H, ARG99H, ASN129G, ASN129H, ASP108G, ASP108H, ASP111G, ASP111H, CYS53G, CYS53H, CYS73G, CYS73H, GLN134G, GLN134H, GLU112G, GLU112H, GLU119G, GLU119H, GLU126G, 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, MET45G, MET45H, MET49G, MET49H, MET57G, MET57H, PHE11G, PHE11H, 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, THR22H, 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, VAL88H