3KVU

structural basis of the activity and substrate specificity of the fluoroacetyl-coa flk - t42s mutant in complex with acetyl-coa

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 191
  • Norm. En. per Res.: -3.5272
• Hub Node: A(2)

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	-192.0719	-210.2594	-271.363	-673.6944	191	38	11	23732	17	50	38
A-D	0.0	0.0	-0.0017	-0.0017	3	0	0	2	0	2	1
B-D	0.0	0.0	-0.2867	-0.2867	9	0	0	78	0	4	5
C-D	-178.3295	-138.4617	-207.617	-524.4082	193	29	12	23416	14	51	43

Interface residues

• A-B: ALA121A, ALA130A, ALA34A, ALA34B, ALA41A, ALA41B, ALA52A, ALA52B, ALA56A, ALA56B, ALA58A, ALA58B, ALA71A, ALA71B, ALA78A, ALA78B, ALA79A, ALA79B, ARG120A, ARG120B, ARG133A, ARG133B, ARG24B, ARG55A, ARG55B, ARG99A, ARG99B, ASN129A, ASN129B, ASP108A, ASP108B, ASP111A, ASP111B, CYS53A, CYS53B, CYS73A, CYS73B, GLN134A, GLN134B, GLU112A, GLU112B, GLU119A, GLU119B, GLU126A, 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, 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, PHE128A, PHE128B, PHE15A, PHE15B, PHE33A, PHE33B, PHE36A, PHE36B, PHE40A, PHE40B, PHE44A, PHE44B, PRO137A, PRO137B, PRO18A, PRO18B, PRO19B, PRO28A, PRO28B, PRO31A, PRO31B, PRO37A, PRO37B, PRO59A, PRO59B, PRO81A, PRO81B, PRO82A, PRO82B, SER115A, SER115B, SER30A, SER30B, SER42A, SER42B, SER67A, SER67B, THR117A, THR117B, THR136A, THR136B, THR22B, 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, VAL88B
• A-D: ASP111D, PRO19A, VAL110D
• B-D: ARG103D, ARG133B, GLN134B, GLU112D, PRO137B, SER115D, THR136B, THR75D, THR77D
• C-D: ALA130C, 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, 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, PRO19D, PRO28C, PRO28D, PRO31C, PRO31D, PRO37C, PRO37D, PRO59C, PRO59D, PRO81C, PRO81D, PRO82C, PRO82D, SER115C, SER115D, SER30C, SER30D, SER42C, SER42D, SER67C, SER67D, THR117C, THR117D, THR136C, THR136D, THR22D, 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, VAL88C, VAL88D